Leader in Integrated ICT Hardware & Systems
My primary interest is in applying first principles modelling to metal oxides, in particular in the following research themes:
My primary interest is in applying first principles modelling to metal oxides, in particular in the following research themes:
Design of New Catalysts for Methanol Synthesis from syn gas:
We are partner in a European Commission Framework 7 NMP-2013-LARGE project, BIOGO, in which our role is to use first principles DFT simulations to design new catalysts compositions for synthesis of methanol from syn gas, and also examine the synthesis of higher alcohols. BIOGO runs from 2013 - 2017.
Press Release for the start of BIOGO: http://www.biogo.eu/fileadmin/user_upload/BIOGO_Launch_Press-Release.pdf
The BIOGO website is: http://www.biogo.eu
Metal Oxides in Renewable Energy Applications. We held a Science Foundation Ireland Starting Investigator Grant (SIRG) "Engineering Metal Oxide Interfaces for Renewable Energy Applications (EMOIN)", from 2009 - 2014, in which we successfully demonstrated that metal oxide heterostructures composed of a nanscale metal oxide cluster adsorbed on TiO2 surfaces (rutile and anatase) are potentially interesting visible light active photocatalysts.
A number of heterostructures have been investigated, among which TiO2 clusters adsorbed at rutile (110), FeOx clusters also adsorbed at rutile (110) and CrOx clusters adsorbed at rutile (110) show reduced band gaps compared with pure TiO2, which will induce visible light absorption. The heterostructure also allows for charge separation upon light excitation, thus making these structures potential visible light active photocatalysts. A collaboration with Prof. H. Tada in Japan throughout this project, lead to successful synthesis of many oxide nanocluster-modified TiO2 systems, and showed excellent agreement between the calculations and the experiments.
A Science Foundation Ireland funded US-Ireland R &D Partnership program project together with University of Ulster (Tony Byrne) and Northwestern University (Kimberly Gray) runs from September 2014 - August 2017. We are aiming to design photocatalysts to activate CO2 for production of useful fuels/chemicals, building on our successful SIRG project and working directly with experiment. Also of interest are water splitting (modelling water oxidation) and H2 splitting, to allow hydrogenation.
Publications included:
Reactivity of sub 1nm Supported Clusters: (TiO2)n Clusters Supported on Rutile TiO2 (110), A. Iwaszuk and M. Nolan, Physical Chemistry Chemical Physics, 2011, vol. 13, p. 3233
Surface Modification of TiO2 with Metal Oxide Nanoclusters: a Route to Composite Photocatalytic Materials, M. Nolan, Chemical Communications, 2011, vol. 47, p. 8617
Electronic Coupling in Iron Oxide-Modified TiO2 Leads to a Reduced Band Gap and Charge Separation for Visible Light Active Photocatalysis, M. Nolan, Physical Chemistry Chemical Physics, 2011, vol. 13, p. 18149
Tin oxide-Surface Modified Anatase Titanium(IV) Dioxide with Enhanced UV-Light Photocatalytic Activity, M. Fujishima, Q. Jin, H. Yamamoto, H. Tada and M. Nolan, Physical Chemistry Chemical Physics, 2012, vol. 14, p. 705
Molecular Metal Oxide Cluster-Surface Modified Titanium(IV) Dioxide Photocatalysts, H. Tada, A. Iwaszuk and M. Nolan, Australian Journal of Chemistry, 2012, vol. 65, p. 624 (Invited review for
Metal Oxides in Renewable Energy Applications. We recently finished a Science Foundation Ireland Starting Investigator Grant (SIRG) "Engineering Metal Oxide Interfaces for Renewable Energy Applications (EMOIN)", in which we investigate metal oxide heterostructures composed of a nanscale metal oxide cluster adsorbed on TiO2 surfaces (rutile and anatase). A number of heterostructures have been investigated, among which TiO2 clusters adsorbed at rutile (110), FeOx clusters also adsorbed at rutile (110) and CrOx clusters adsorbed at rutile (110) show reduced band gaps compared with pure TiO2, which will induce visible light absorption. The heterostructure also allows for charge separation upon light excitation, thus making these structures potential visible light active photocatalysts. A collaboration with Prof. H. Tada in Japan, who synthesises these systems, shows excellent agreement between the calculations and the experiments.
In a follow-on to this project, we have started an SFI US-Ireland project with University of Ulster and Northwestern University to study CO2 reduction on surface modified TiO2.
Electronic Structure of Ceria. Since 2003, we have been applying DFT to the study of the electronic structure of reducible metal oxides, primarily cerium dioxide and titanium dioxide. For ceria, we provided the first consistent description of the reduced surfaces (in which an oxygen vacancy is present) whereby reduced Ce3+ ions are formed, which are notoriously difficult to treat with standard DFT approaches. The dependence of the reactivity on surface structure, as measured by the oxygen vacnacy formation energy, has been investigated. We have also presented a number of studies in recent years on the eletronic structure of doped ceria (in which Ce ions are substituted for another metal cation, e.g. Ti, La or Pd) and investigated the effect of this on the reactivity of ceria.
Reactions at Ceria Surfaces. We have explored the adsorption of small molecules such as CO and NO2 at oxidised and reduced ceria surfaces, both undoped and doped. Our work on the adsorption of both molecules at different ceria sufaces clarified for the first time a number of important points, including (i) the effect of surface structure on reactivity: CO only physisobrs at the (111 )surface, both chemisorbs, forming a carbonate, at the (110) and (100) surfaces, (ii) once Ce3+ ions are present, NO2 will react strongly, with charge transfer from the reduced surface to the molecule, with dissociates, (iii) doping othe surface, especially (111), can be used to enhance CO oxidation, buth without harming NO2 reduction
| Funder | Start Date | End Date | Title | Role |
|---|---|---|---|---|
| Enterprise Irl | 21-FEB-08 | 18-AUG-08 | EI Multi Length Scale Modelling to Engineer Oxide-Oxide Interfaces for materials design | Principal Investigator |
| Enterprise Irl | 13-JAN-09 | 17-FEB-09 | EI - Travel Support | Principal Investigator |
| Science Foundation of Ireland | 30-SEP-09 | 31-DEC-15 | SFI "09/SIRG/I1620 " Starting Investigator Research Grant | Principal Investigator |
| Enterprise Irl | 01-SEP-11 | 30-NOV-11 | Co-ordination Support | Principal Investigator |
| Enterprise Irl | 01-SEP-11 | 30-NOV-11 | Co-ordination Support | Principal Investigator |
| European Union | 01-DEC-13 | 31-MAY-18 | Catalytic Partial Oxidation of Bio Gas and Reforming of Pyrolysis Oil (Bio Oil) for an Autothermal Synthesis Gas Production and Conversion into Fuels. | Principal Investigator |
| Science Foundation of Ireland | 01-SEP-14 | 31-MAR-18 | SusChEM - Using theory-driven design to tailor novel nanocomposite oxides for solar fuel production. | Principal Investigator |
| Enterprise Irl | 13-NOV-14 | 12-AUG-15 | EI - CS-2015-1175 - The Centre for energy materials design Michael Nolan [X] | Principal Investigator |
| Enterprise Irl | 08-JAN-15 | 08-OCT-15 | EI-CS/2015/1270 - Eliminating Precious Metal from Automotive Catalysts - Michael Nolan | Principal Investigator |
| Enterprise Irl | 26-SEP-16 | 26-JUN-17 | Biomass to kerosene production from CO2 in industrial flue gases | Principal Investigator |
| Company | Country | Name |
|---|---|---|
| Kinki University | JAPAN | Hiroaki Tada |
| Year | Publication |
|---|---|
| 2013 | A miniaturised autonomous sensor based on nanowire materials platform: the SiNAPS mote Pour, N. K. and Kayal, M. and Jia, G. B. and Eisenhawer, B. and Falk, F. and Nightingale, A. and DeMello, J. C. and Georgiev, Y. M. and Petkov, N. and Holmes, J. D. and Nolan, M. and Fagas, G. (2013) A miniaturised autonomous sensor based on nanowire materials platform: the SiNAPS mote. : . |
| Year | Journal | Publication |
|---|---|---|
| 2017 | Angewandte Chemie | In situ investigation of methane dry reforming on metal/ceria(111) surfaces: metal–support interactions and C-H bond activation at low temperature Liu, Zongyuan; Lustemberg, Pablo; Gutiérrez, Ramón A.; Carey, John J.; Palomino, Robert M.; Vorokhta, Mykhailo; Grinter, David C.; Ramírez, Pedro J.; Matolín, Vladimír; Nolan, Michael; Ganduglia-Pirovano, M. Verónica; Senanayake, Sanjaya D.; Rodriguez, José A. (2017) In situ investigation of methane dry reforming on metal/ceria(111) surfaces: metal–support interactions and C-H bond activation at low temperature. : . [Details] |
| 2017 | Journal of Physics: Condensed Matter | Non-classical behaviour of higher valence dopants in chromium (III) oxide by a Cr vacancy compensation mechanism Carey, John, J.; Nolan, Michael (2017) Non-classical behaviour of higher valence dopants in chromium (III) oxide by a Cr vacancy compensation mechanism. : . [Details] |
| 2017 | Acs Applied Materials & Interfaces | Ab initio study of the atomic level structure of the rutile TiO2 (110) – titanium nitride (TiN) interface Gutierrez Moreno, Jose Julio; Nolan, Michael (2017) Ab initio study of the atomic level structure of the rutile TiO2 (110) – titanium nitride (TiN) interface. : . [Details] |
| 2017 | Solid State Ionics | Influence of trivalent doping on point and Frenkel defect formation in bulk chromium (III) oxide Carey, John J.; Nolan, Michael (2017) Influence of trivalent doping on point and Frenkel defect formation in bulk chromium (III) oxide. : . [Details] |
| 2017 | ACS Omega | Surface Modification of Perfect and Hydroxylated TiO2 Rutile (110) and Anatase (101) with Chromium Oxide Nanoclusters Fronzi, Marco; Nolan, Michael (2017) Surface Modification of Perfect and Hydroxylated TiO2 Rutile (110) and Anatase (101) with Chromium Oxide Nanoclusters. : . [Details] |
| 2017 | Catalysis Today | Multifunctional photo/thermal catalysts for the reduction of carbon dioxide Schwartzenberg, K. C.; Hamilton, J. W. J.; Lucid, A. K.; Weitz, E.; Notestein, J.; Nolan, Michael; Byrne, J. A.; Gray, K. A. (2017) Multifunctional photo/thermal catalysts for the reduction of carbon dioxide. : . [Details] |
| 2017 | Journal of Materials Chemistry A | Enhancing the oxygen vacancy formation and migration in bulk chromium(iii) oxide by alkali metal doping: a change from isotropic to anisotropic oxygen diffusion Carey, John J.; Nolan, Michael (2017) Enhancing the oxygen vacancy formation and migration in bulk chromium(iii) oxide by alkali metal doping: a change from isotropic to anisotropic oxygen diffusion. : . [Details] |
| 2017 | ACS Catalysis | Spinel-Structured ZnCr2O4 with Excess Zn Is the Active ZnO/Cr2O3 Catalyst for High-Temperature Methanol Synthesis Song, Huiqing; Laudenschleger, Daniel; Carey, John J.; Ruland, Holger; Nolan, Michael; Muhler, Martin (2017) Spinel-Structured ZnCr2O4 with Excess Zn Is the Active ZnO/Cr2O3 Catalyst for High-Temperature Methanol Synthesis. : . [Details] |
| 2016 | Journal of Physical Chemistry C | Local Interfacial Structure Influences Charge Localization in Titania Composites: Beyond the Band Alignment Paradigm Nolan, Michael; Deskins, N. Aaron; Schwartzenberg, Kevin C.; Gray, Kimberly A. (2016) Local Interfacial Structure Influences Charge Localization in Titania Composites: Beyond the Band Alignment Paradigm. : . [Details] |
| 2016 | Advanced Materials, Chemical Vapor Deposition | Design of Novel Visible Light Active Photocatalyst Materials: Surface Modified TiO2 Nolan, Michael; Iwaszuk, Anna; Lucid, Aoife K.; Carey, John J.; Fronzi, Marco (2016) Design of Novel Visible Light Active Photocatalyst Materials: Surface Modified TiO2. : . [Details] |
| 2016 | Journal of Physics-Condensed Matter | Metal oxide nanocluster-modified TiO2 as solar activated photocatalyst materials Fronzi, Marco; Iwaszuk, Anna; Lucid, Aoife; Nolan, Michael (2016) Metal oxide nanocluster-modified TiO2 as solar activated photocatalyst materials. : . [Details] |
| 2016 | Applied Catalysis A-General | Reactivity of metal oxide nanocluster modified rutile and anatase TiO2: Oxygen vacancy formation and CO2 interaction Fronzi, Marco; Daly, William; Nolan, Michael (2016) Reactivity of metal oxide nanocluster modified rutile and anatase TiO2: Oxygen vacancy formation and CO2 interaction. : . [Details] |
| 2016 | Materials For Renewable And Sustainable Energy | First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO3 perovskite under strain conditions Fronzi, Marco; Tateyama, Yoshitaka; Marzari, Nicola; Nolan, Michael; Traversa, Enrico (2016) First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO3 perovskite under strain conditions. : . [Details] |
| 2016 | Journal of Physical Chemistry C | Low valence cation doping of bulk Cr2O3: Charge Compensation and Oxygen vacancy formation Carey, John J.;Legesse, Merid;Nolan, Michael (2016) Low valence cation doping of bulk Cr2O3: Charge Compensation and Oxygen vacancy formation. : . [Details] |
| 2016 | Catalysis Science & Technology | Cation doping size effect for methane activation on alkaline earth metal doping of the CeO2 (111) surface Carey, JJ,Nolan, M (2016) Cation doping size effect for methane activation on alkaline earth metal doping of the CeO2 (111) surface. : . [Details] |
| 2016 | Applied Catalysis B-Environmental | Dissociative adsorption of methane on the Cu and Zn doped (111) surface of CeO2 Carey, JJ,Nolan, M (2016) Dissociative adsorption of methane on the Cu and Zn doped (111) surface of CeO2. : . [Details] |
| 2016 | Applied Surface Science | Modifying the band gap and optical properties of Germanium nanowires by surface termination Legesse, Merid; Fagas, Giorgos; Nolan, Michael (2016) Modifying the band gap and optical properties of Germanium nanowires by surface termination. : . [Details] |
| 2016 | Physical Chemistry Chemical Physics | Binary functionalization of H:Si(111) surfaces by alkyl monolayers with different linker atoms enhances monolayer stability and packing Arefi, Hadi H.; Nolan, Michael; Fagas, Gíorgos (2016) Binary functionalization of H:Si(111) surfaces by alkyl monolayers with different linker atoms enhances monolayer stability and packing. : . [Details] |
| 2015 | Journal of Alloys and Compounds | First principles simulations of elastic properties of radiopaque NiTiPt Chovan, D,Nolan, M,Tofail, SAM (2015) First principles simulations of elastic properties of radiopaque NiTiPt. : . [Details] |
| 2015 | Journal of Physical Chemistry C | Role of the Head and/or Tail Groups of Adsorbed -[X-head group]- Alkyl-[X-tail group] [X = O(H), S(H), NH(2)] Chains in Controlling the Work Function of the Functionalized H:Si(111) Surface Arefi, HH,Nolan, M,Fagas, G (2015) Role of the Head and/or Tail Groups of Adsorbed -[X-head group]- Alkyl-[X-tail group] [X = O(H), S(H), NH(2)] Chains in Controlling the Work Function of the Functionalized H:Si(111) Surface. : . [Details] |
| 2015 | Journal of Physical Chemistry C | Role of the Head and/or Tail Groups of Adsorbed - X-head group - Alkyl- X-tail group X=O(H), S(H), NH(2) Chains in Controlling the Work Function of the Functionalized H:Si(111) Surface Arefi, H. H. and Nolan, M. and Fagas, G. (2015) Role of the Head and/or Tail Groups of Adsorbed - X-head group - Alkyl- X-tail group X=O(H), S(H), NH(2) Chains in Controlling the Work Function of the Functionalized H:Si(111) Surface. : . [Details] |
| 2015 | Journal of Physical Chemistry C | Formation Mechanism of Metal-Molecule-Metal Junctions: Molecule-Assisted Migration on Metal Defects Thompson, D,Liao, JH,Nolan, M,Quinn, AJ,Nijhuis, CA,O'Dwyer, C,Nirmalraj, PN,Schonenberger, C,Calame, M (2015) Formation Mechanism of Metal-Molecule-Metal Junctions: Molecule-Assisted Migration on Metal Defects. : . [Details] |
| 2015 | Journal of Chemical Physics | The nature of interfaces and charge trapping sites in photocatalytic mixed-phase TiO2 from first principles modeling Garcia, Juan C.;Nolan, Michael; Deskins, N. Aaron (2015) The nature of interfaces and charge trapping sites in photocatalytic mixed-phase TiO2 from first principles modeling. : . [Details] |
| 2014 | Materials Science In Semiconductor Processing | A first principles investigation of Bi2O3-modified TiO2 for visible light activated photocatalysis: the role of TiO2 crystal form and the Bi3+ stereochemical lone pair Lucid, A; Iwaszuk, A; Nolan, M (2014) A first principles investigation of Bi2O3-modified TiO2 for visible light activated photocatalysis: the role of TiO2 crystal form and the Bi3+ stereochemical lone pair. : . [Details] |
| 2014 | Physical Chemistry Chemical Physics | Key scientific challenges in current rechargeable non-aqueous Li–O2 batteries: experiment and theory Bhatt, M. D., Geaney, H., Nolan, M. & O'Dwyer, C. (2014) Key scientific challenges in current rechargeable non-aqueous Li–O2 batteries: experiment and theory. : . |
| 2014 | Journal of Applied Physics | A first principles analysis of the effect of hydrogen concentration in hydrogenated amorphous silicon on the formation of strained Si-Si bonds and the optical and mobility gaps Legesse, M.,Nolan, M.,Fagas, G. (2014) A first principles analysis of the effect of hydrogen concentration in hydrogenated amorphous silicon on the formation of strained Si-Si bonds and the optical and mobility gaps. : . |
| 2014 | Microsystem Technologies-Micro-and Nanosystems-Information Storage and Processing Systems | Component design and testing for a miniaturised autonomous sensor based on a nanowire materials platform Fagas, G.,Nolan, M.,Georgiev, Y. M.,Yu, R.,Lotty, O.,Petkov, N.,Holmes, J. D.,Jia, G. B.,Eisenhawer, B.,Gawlik, A.,Falk, F.,Khosropour, N.,Buitrago, E.,Badia, M. F. B.,Krummenacher, F.,Ionescu, A. M.,Kayal, M.,Nightingale, A. M.,de Mello, J. C.,Puik, E.,van der Bent, F.,Lafeber, R.,Ramaneti, R.,Tong, H. D.,van Rijn, C. (2014) Component design and testing for a miniaturised autonomous sensor based on a nanowire materials platform. : . |
| 2014 | Microsystem Technologies-Micro-and Nanosystems-Information Storage and Processing Systems | Component design and testing for a miniaturised autonomous sensor based on a nanowire materials platform Fagas, G,Nolan, M,Georgiev, YM,Yu, R,Lotty, O,Petkov, N,Holmes, JD,Jia, GB,Eisenhawer, B,Gawlik, A,Falk, F,Khosropour, N,Buitrago, E,Badia, MFB,Krummenacher, F,Ionescu, AM,Kayal, M,Nightingale, AM,de Mello, JC,Puik, E,van der Bent, F,Lafeber, R,Ramaneti, R,Tong, HD,van Rijn, C (2014) Component design and testing for a miniaturised autonomous sensor based on a nanowire materials platform. : . [Details] |
| 2014 | Journal of Physical Chemistry C | Molecular-Scale Transition Metal Oxide Nanocluster Surface-Modified Titanium Dioxide as Solar-Activated Environmental Catalysts Tada, H,Jin, QL,Iwaszuk, A,Nolan, M (2014) Molecular-Scale Transition Metal Oxide Nanocluster Surface-Modified Titanium Dioxide as Solar-Activated Environmental Catalysts. : . [Details] |
| 2014 | Langmuir | Density Functional Theory with van der Waals Corrections Study of the Adsorption of Alkyl, Alkylthiol, Alkoxyl, and Amino-Alkyl Chains on the H:Si(111) Surface Arefi, H. H. and Nolan, M. and Fagas, G. (2014) Density Functional Theory with van der Waals Corrections Study of the Adsorption of Alkyl, Alkylthiol, Alkoxyl, and Amino-Alkyl Chains on the H:Si(111) Surface. : . [Details] |
| 2014 | Surface Science | Reassigning the most stable surface of hydroxyapatite to the water resistant hydroxyl terminated (010) surface Zeglinski, J,Nolan, M,Thompson, D,Tofail, SAM (2014) Reassigning the most stable surface of hydroxyapatite to the water resistant hydroxyl terminated (010) surface. : . [Details] |
| 2014 | Journal of Physical Chemistry C | Localization of Photoexcited Electrons and Holes on Low Coordinated Ti and O Sites in Free and Supported TiO2 Nanoclusters Nolan, M; Iwaszuk, A; Gray, K (2014) Localization of Photoexcited Electrons and Holes on Low Coordinated Ti and O Sites in Free and Supported TiO2 Nanoclusters. : . |
| 2014 | Journal of Materials Chemistry A | First principles investigation of anion-controlled red shift in light absorption in ZnX (X = O, S, Se) nanocluster modified rutile TiO2 Iwaszuk, A,Lucid, AK,Razeeb, KM,Nolan, M (2014) First principles investigation of anion-controlled red shift in light absorption in ZnX (X = O, S, Se) nanocluster modified rutile TiO2. : . [Details] |
| 2014 | Physical Chemistry Chemical Physics | Reduction mechanisms of the CuO(111) surface through surface oxygen vacancy formation and hydrogen adsorption Maimaiti, Y;Nolan, M;Elliott, SD (2014) Reduction mechanisms of the CuO(111) surface through surface oxygen vacancy formation and hydrogen adsorption. : ROYAL SOC CHEMISTRY. [Details] |
| 2014 | Physical Chemistry Chemical Physics | Key scientific challenges in current rechargeable non-aqueous Li-O-2 batteries: experiment and theory Bhatt, MD;Geaney, H;Nolan, M;O'Dwyer, C (2014) Key scientific challenges in current rechargeable non-aqueous Li-O-2 batteries: experiment and theory. : ROYAL SOC CHEMISTRY. [Details] |
| 2014 | Langmuir Journal | Density Functional Theory with van der Waals Corrections Study of the Adsorption of Alkyl, Alkylthiol, Alkoxyl, and Amino-Alkyl Chains on the H:Si(111) Surface Arefi, HH;Nolan, M;Fagas, G (2014) Density Functional Theory with van der Waals Corrections Study of the Adsorption of Alkyl, Alkylthiol, Alkoxyl, and Amino-Alkyl Chains on the H:Si(111) Surface. : AMER CHEMICAL SOC. [Details] |
| 2014 | Materials Letters | Antimicrobial properties of vertically aligned nano-tubular copper Razeeb, KM,Podporska-Carroll, J,Jamal, M,Hasan, M,Nolan, M,McCormack, DE,Quilty, B,Newcomb, SB,Pillai, SC (2014) Antimicrobial properties of vertically aligned nano-tubular copper. : . [Details] |
| 2013 | Journal of Physical Chemistry C | Origin of the Visible-Light Response of Nickel(II) Oxide Cluster Surface Modified Titanium(IV) Dioxide Iwaszuk, A,Nolan, M,Jin, QL,Fujishima, M,Tada, H (2013) Origin of the Visible-Light Response of Nickel(II) Oxide Cluster Surface Modified Titanium(IV) Dioxide. : . [Details] |
| 2013 | Journal of Chemical Physics | Modifying ceria (111) with a TiO2 nanocluster for enhanced reactivity Nolan, Michael (2013) Modifying ceria (111) with a TiO2 nanocluster for enhanced reactivity. : . [Details] |
| 2013 | Journal of Physical Chemistry C | Loading Effect in Copper(II) Oxide Cluster-Surface-Modified Titanium(IV) Oxide on Visible- and UV-Light Activities Jin, QL,Fujishima, M,Iwaszuk, A,Nolan, M,Tada, H (2013) Loading Effect in Copper(II) Oxide Cluster-Surface-Modified Titanium(IV) Oxide on Visible- and UV-Light Activities. : . [Details] |
| 2013 | Journal of Materials Chemistry A | SnO-nanocluster modified anatase TiO2 photocatalyst: exploiting the Sn(II) lone pair for a new photocatalyst material with visible light absorption and charge carrier separation Iwaszuk, A,Nolan, M (2013) SnO-nanocluster modified anatase TiO2 photocatalyst: exploiting the Sn(II) lone pair for a new photocatalyst material with visible light absorption and charge carrier separation. : . [Details] |
| 2013 | Physical Review Letters | Direct Evidence of Fe2+-Fe3+ Charge Ordering in the Ferrimagnetic Hematite-Ilmenite Fe1.35Ti0.65O3-delta Thin Films Bocher, L,Popova, E,Nolan, M,Gloter, A,Chikoidze, E,March, K,Warot-Fonrose, B,Berini, B,Stephan, O,Keller, N,Dumont, Y (2013) Direct Evidence of Fe2+-Fe3+ Charge Ordering in the Ferrimagnetic Hematite-Ilmenite Fe1.35Ti0.65O3-delta Thin Films. : . [Details] |
| 2013 | Journal of Physical Chemistry C | Revisiting the Dependence of the Optical and Mobility Gaps of Hydrogenated Amorphous Silicon on Hydrogen Concentration Legesse, M.,Nolan, M.,Fagas, G. (2013) Revisiting the Dependence of the Optical and Mobility Gaps of Hydrogenated Amorphous Silicon on Hydrogen Concentration. : . |
| 2013 | Abstracts Of Papers Of The American Chemical Societyabstracts Of Papers Of The American Chemical Society | First-principles insights into the properties of hydrogenated amorphous silicon and interfaces with crystalline silicon Legesse, M.,Nolan, M.,Fagas, G. (2013) First-principles insights into the properties of hydrogenated amorphous silicon and interfaces with crystalline silicon. : . |
| 2013 | Smart Sensors, Actuators, And Mems Vismart Sensors, Actuators, And Mems Vi | A miniaturised autonomous sensor based on nanowire materials platform: the SiNAPS mote Pour, N. K.,Kayal, M.,Jia, G. B.,Eisenhawer, B.,Falk, F.,Nightingale, A.,DeMello, J. C.,Georgiev, Y. M.,Petkov, N.,Holmes, J. D.,Nolan, M.,Fagas, G. (2013) A miniaturised autonomous sensor based on nanowire materials platform: the SiNAPS mote. : . |
| 2013 | Catalysis Science & Technology | Lead oxide-modified TiO2 photocatalyst: tuning light absorption and charge carrier separation by lead oxidation state Iwaszuk, A;Nolan, M (2013) Lead oxide-modified TiO2 photocatalyst: tuning light absorption and charge carrier separation by lead oxidation state. : ROYAL SOC CHEMISTRY. [Details] |
| 2013 | Journal of Physical Chemistry C | Revisiting the Dependence of the Optical and Mobility Gaps of Hydrogenated Amorphous Silicon on Hydrogen Concentration Legesse, M;Nolan, M;Fagas, G (2013) Revisiting the Dependence of the Optical and Mobility Gaps of Hydrogenated Amorphous Silicon on Hydrogen Concentration. : AMER CHEMICAL SOC. [Details] |
| 2013 | Journal of Materials Chemistry A | TiO2 nanocluster modified-rutile TiO2 photocatalyst: a first principles investigation Iwaszuk, A,Mulheran, PA,Nolan, M (2013) TiO2 nanocluster modified-rutile TiO2 photocatalyst: a first principles investigation. : . [Details] |
| 2012 | Physical chemistry chemical physics : PCCP | Tin oxide-surface modified anatase titanium(IV) dioxide with enhanced UV-light photocatalytic activity Fujishima, M,Jin, QL,Yamamoto, H,Tada, H,Nolan, M (2012) Tin oxide-surface modified anatase titanium(IV) dioxide with enhanced UV-light photocatalytic activity. : . [Details] |
| 2012 | Australian Journal Of Chemistry | Molecular Metal Oxide Cluster-Surface Modified Titanium(IV) Dioxide Photocatalysts Nolan, Michael; Iwaszuk, Anna; Tada, Hiroaki (2012) Molecular Metal Oxide Cluster-Surface Modified Titanium(IV) Dioxide Photocatalysts. : . [Details] |
| 2012 | Acs Applied Materials & Interfaces | First-Principles Prediction of New Photocatalyst Materials with Visible-Light Absorption and Improved Charge Separation: Surface Modification of Rutile TiO2 with Nanoclusters of MgO and Ga2O3 Nolan, M (2012) First-Principles Prediction of New Photocatalyst Materials with Visible-Light Absorption and Improved Charge Separation: Surface Modification of Rutile TiO2 with Nanoclusters of MgO and Ga2O3. : . [Details] |
| 2012 | Physical chemistry chemical physics : PCCP | Surface orientation effects in crystalline-amorphous silicon interfaces. Fagas G, Nolan M, Legesse M (2012) Surface orientation effects in crystalline-amorphous silicon interfaces.. : . [Details] |
| 2012 | Physical Chemistry Chemical Physics | Unravelling the specific site preference in doping of calcium hydroxyapatite with strontium from ab initio investigations and Rietveld analyses Zeglinski, Jacek; Nolan, Michael; Bredol, Michael; Schatte, Andrea; Tofail, Syed A. M. (2012) Unravelling the specific site preference in doping of calcium hydroxyapatite with strontium from ab initio investigations and Rietveld analyses. : . [Details] |
| 2012 | Physical Chemistry Chemical Physics | On the interaction of Mg with the (111) and (110) surfaces of ceria Nolan, M;Lykhach, Y;Tsud, N;Skala, T;Staudt, T;Prince, KC;Matolin, V;Libuda, J (2012) On the interaction of Mg with the (111) and (110) surfaces of ceria. : ROYAL SOC CHEMISTRY. [Details] |
| 2012 | Physical Chemistry Chemical Physics | Surface orientation effects in crystalline-amorphous silicon interfaces Nolan, M;Legesse, M;Fagas, G (2012) Surface orientation effects in crystalline-amorphous silicon interfaces. : ROYAL SOC CHEMISTRY. [Details] |
| 2012 | Journal of Physical Chemistry C | Photocatalytic Activities of Tin(IV) Oxide Surface-Modified Titanium(IV) Dioxide Show a Strong Sensitivity to the TiO2 Crystal Form Jin, QL;Fujishima, M;Nolan, M;Iwaszuk, A;Tada, H (2012) Photocatalytic Activities of Tin(IV) Oxide Surface-Modified Titanium(IV) Dioxide Show a Strong Sensitivity to the TiO2 Crystal Form. : AMER CHEMICAL SOC. [Details] |
| 2012 | Chemical Physics | Charge transfer and formation of reduced Ce3+ upon adsorption of metal atoms at the ceria (110) surface Nolan, M (2012) Charge transfer and formation of reduced Ce3+ upon adsorption of metal atoms at the ceria (110) surface. : AMER INST PHYSICS. [Details] |
| 2012 | Physical Chemistry Chemical Physics | Surface orientation effects in crystalline-amorphous silicon interfaces Nolan, M.,Legesse, M.,Fagas, G. (2012) Surface orientation effects in crystalline-amorphous silicon interfaces. : . |
| 2011 | Physical chemistry chemical physics : PCCP | Reactivity of sub 1 nm supported clusters: (TiO2)(n) clusters supported on rutile TiO2 (110) Iwaszuk, A,Nolan, M; (2011) Reactivity of sub 1 nm supported clusters: (TiO2)(n) clusters supported on rutile TiO2 (110). : . [Details] |
| 2011 | Journal of Physical Chemistry C | Electronic Structure and Reactivity of Ce- and Zr-Doped TiO2: Assessing the Reliability of Density Functional Theory Approaches Iwaszuk, A,Nolan, M; (2011) Electronic Structure and Reactivity of Ce- and Zr-Doped TiO2: Assessing the Reliability of Density Functional Theory Approaches. : . [Details] |
| 2011 | Journal of Materials Chemistry | Enhanced oxygen vacancy formation in ceria (111) and (110) surfaces doped with divalent cations Nolan, Michael (2011) Enhanced oxygen vacancy formation in ceria (111) and (110) surfaces doped with divalent cations. : . [Details] |
| 2011 | Journal of Physical Chemistry C | Charge Compensation and Ce3+ Formation in Trivalent Doping of the CeO2(110) Surface: The Key Role of Dopant Ionic Radius Nolan, M (2011) Charge Compensation and Ce3+ Formation in Trivalent Doping of the CeO2(110) Surface: The Key Role of Dopant Ionic Radius. : AMER CHEMICAL SOC. [Details] |
| 2011 | Physical Chemistry Chemical Physics | Electronic coupling in iron oxide-modified TiO2 leads to a reduced band gap and charge separation for visible light active photocatalysis Nolan, Michael (2011) Electronic coupling in iron oxide-modified TiO2 leads to a reduced band gap and charge separation for visible light active photocatalysis. : . [Details] |
| 2011 | Journal of Physics-Condensed Matter | Charge compensation in trivalent cation doped bulk rutile TiO2 Iwaszuk, Anna; Nolan, Michael (2011) Charge compensation in trivalent cation doped bulk rutile TiO2. : . [Details] |
| 2011 | Chemical Physics | Hybrid density functional theory description of N- and C-doping of NiO Nolan, M;Long, R;English, NJ;Mooney, DA (2011) Hybrid density functional theory description of N- and C-doping of NiO. : AMER INST PHYSICS. [Details] |
| 2010 | Chemical Physics Letters | Formation of Ce3+ at the cerium dioxide (110) surface by doping Nolan, Michael (2010) Formation of Ce3+ at the cerium dioxide (110) surface by doping. : . [Details] |
| 2010 | Biomaterials | Density functional theory simulation of titanium migration and reaction with oxygen in the early stages of oxidation of equiatomic NiTi alloy Nolan, M,Tofail, SAM; (2010) Density functional theory simulation of titanium migration and reaction with oxygen in the early stages of oxidation of equiatomic NiTi alloy. : . [Details] |
| 2010 | Chemistry of Materials | Competing Mechanisms in Atomic Layer Deposition of Er2O3 versus La2O3 from Cyclopentadienyl Precursors Nolan, M,Elliott, SD; (2010) Competing Mechanisms in Atomic Layer Deposition of Er2O3 versus La2O3 from Cyclopentadienyl Precursors. : . [Details] |
| 2010 | Chemical Physics Letters | Hybrid density functional theory description of oxygen vacancies in the CeO2 (110) and (100) surfaces Nolan, M (2010) Hybrid density functional theory description of oxygen vacancies in the CeO2 (110) and (100) surfaces. : ELSEVIER SCIENCE BV. [Details] |
| 2010 | Physical Chemistry Chemical Physics | Surface and interstitial Ti diffusion at the rutile TiO2(110) surface Mulheran, PA;Nolan, M;Browne, CS;Basham, M;Sanvillee, E;Bennett, RA (2010) Surface and interstitial Ti diffusion at the rutile TiO2(110) surface. : ROYAL SOC CHEMISTRY. [Details] |
| 2010 | Journal of Physics-Condensed Matter | Doping of ceria surfaces with lanthanum: a DFT plus U study Yeriskin, Irene; Nolan, Michael (2010) Doping of ceria surfaces with lanthanum: a DFT plus U study. : . [Details] |
| 2010 | Physica | The atomic level structure of the TiO2-NiTi interface Nolan, M,Tofail, SAM; (2010) The atomic level structure of the TiO2-NiTi interface. : . [Details] |
| 2009 | Journal of Chemical Physics | Effect of La doping on CO adsorption at ceria surfaces Yeriskin, I,Nolan, M; (2009) Effect of La doping on CO adsorption at ceria surfaces. : . [Details] |
| 2009 | Applied Physics A: Materials Science & Processing | Non-stoichiometric oxide and metal interfaces and reactions Bennett, R. A.; Mulley, J. S.; Basham, M.; Nolan, Michael; Elliott, Simon D; Mulheran, Paul A. (2009) Non-stoichiometric oxide and metal interfaces and reactions. : . [Details] |
| 2009 | Physical Chemistry Chemical Physics | Charge transfer in Cr adsorption and reaction at the rutile TiO2(110) surface Nolan, M;Mulley, JS;Bennett, RA (2009) Charge transfer in Cr adsorption and reaction at the rutile TiO2(110) surface. : ROYAL SOC CHEMISTRY. [Details] |
| 2009 | Journal of Physical Chemistry C | Molecular Adsorption on the Doped (110) Ceria Surface Nolan, M (2009) Molecular Adsorption on the Doped (110) Ceria Surface. : AMER CHEMICAL SOC. [Details] |
| 2009 | Journal of Chemical Physics | Healing of oxygen vacancies on reduced surfaces of gold-doped ceria Nolan, Michael (2009) Healing of oxygen vacancies on reduced surfaces of gold-doped ceria. : . [Details] |
| 2008 | Thin Solid Films | Tuning The Electronic Structure of The Transparent Conducting Oxide Cu2o Nolan, M, Elliott, SD; (2008) Tuning The Electronic Structure of The Transparent Conducting Oxide Cu2o. : . [Details] |
| 2008 | Thin Solid Films | Effect of chlorine doping on electrical and optical properties of ZnO thin films Chikoidze, E,Nolan, M,Modreanu, M,Sallet, V,Galtier, P; (2008) Effect of chlorine doping on electrical and optical properties of ZnO thin films. : . [Details] |
| 2008 | Thin Solid Films | Defects in CU2O, CuAlO2 and SrCU2O2 transparent conducting oxides Nolan, M (2008) Defects in CU2O, CuAlO2 and SrCU2O2 transparent conducting oxides. : . [Details] |
| 2008 | Chemistry of Materials | Tuning the transparency of Cu2O with substitutional cation doping Nolan, M,Elliott, SD (2008) Tuning the transparency of Cu2O with substitutional cation doping. : . [Details] |
| 2008 | Surface Science | Vacancy formation and CO adsorption on gold-doped ceria surfaces Nolan, M,Verdugo, VS,Metiu, H (2008) Vacancy formation and CO adsorption on gold-doped ceria surfaces. : . [Details] |
| 2008 | Physical Review B | Electronic structure of point defects in controlled self-doping of the TiO2 (110) surface: Combined photoemission spectroscopy and density functional theory study Nolan, M,Elliott, SD,Mulley, JS,Bennett, RA,Basham, M,Mulheran, P (2008) Electronic structure of point defects in controlled self-doping of the TiO2 (110) surface: Combined photoemission spectroscopy and density functional theory study. : . [Details] |
| 2008 | Thin Solid Filmsthin Solid Films | Effect of chlorine doping on electrical and optical properties of ZnO thin films Chikoidze, E.,Nolan, M.,Modreanu, M.,Sallet, V.,Galtier, P. (2008) Effect of chlorine doping on electrical and optical properties of ZnO thin films. : . |
| 2007 | Thin Solid Films | Optical and microstructural properties of p-type SrCu(2)O(2): First principles modeling and experimental studies Modreanu, M. and Nolan, M. and Elliott, S. D. and Durand, O. and Servet, B. and Garry, G. and Gehan, H. and Huyberechts, G. and Papadopoulou, E. L. and Androulidaki, M. and Aperathitis, E. (2007) Optical and microstructural properties of p-type SrCu(2)O(2): First principles modeling and experimental studies. : . [Details] |
| 2007 | Nano Letters | Silicon nanowire band gap modification. Nolan M, O'Callaghan S, Fagas G, Greer JC, Frauenheim T (2007) Silicon nanowire band gap modification.. : . [Details] |
| 2007 | Nanoletters | Silicon nanowire band gap modification Nolan, M,O'Callaghan, S,Fagas, G,Greer, JC,Frauenheim, T; (2007) Silicon nanowire band gap modification. : . [Details] |
| 2007 | Nano Lettersnano Letters | Silicon nanowire band gap modification Nolan, M.,O'Callaghan, S.,Fagas, G.,Greer, J. C.,Frauenheim, T. (2007) Silicon nanowire band gap modification. : . |
| 2007 | Thin Solid Films | Optical and Microstructural Properties of P-Type Srcu2o2: First Principles Modeling and Experimental Studies Modreanu, M, Nolan, M, Elliott, SD, Durand, O, Servet, B, Garry, G, Gehan, H, Huyberechts, G, Papadopoulou, EL, Androulidaki, M, Aperathitis, E; (2007) Optical and Microstructural Properties of P-Type Srcu2o2: First Principles Modeling and Experimental Studies. : . [Details] |
| 2006 | Solid State Ionics | Oxygen vacancy formation and migration in ceria Nolan, M,Fearon, JE,Watson, GW (2006) Oxygen vacancy formation and migration in ceria. : . [Details] |
| 2006 | Physical Chemistry Chemical Physics | The p-type conduction mechanism in Cu2O: a first principles study Nolan, M,Elliott, SD; (2006) The p-type conduction mechanism in Cu2O: a first principles study. : . [Details] |
| 2006 | Journal of Chemical Physics | Hole localization in al doped silica: A DFT+U description Nolan, M,Watson, GW; (2006) Hole localization in al doped silica: A DFT+U description. : . [Details] |
| 2006 | Journal of Chemical Physics | Hole Localization In Al Doped Silica: A Dft+U Description Nolan, M, Watson, GW; (2006) Hole Localization In Al Doped Silica: A Dft+U Description. : . [Details] |
| 2006 | Physical Chemistry Chemical Physics | The P-Type Conduction Mechanism In Cu2o: A First Principles Study Nolan, M, Elliott, SD; (2006) The P-Type Conduction Mechanism In Cu2o: A First Principles Study. : . [Details] |
| 2005 | The Journal of chemical physics | Symmetry, delocalization, and molecular conductance. Delaney P, Nolan M, Greer JC (2005) Symmetry, delocalization, and molecular conductance.. : . [Details] |
| 2005 | Chemical Physics | Symmetry, delocalization, and molecular conductance Delaney, P;Nolan, M;Greer, JC (2005) Symmetry, delocalization, and molecular conductance. : AMER INST PHYSICS. [Details] |
| 2002 | Nuclear Instruments & Methods In Physics Research Section B-Beam Interactions With Materials And Atoms | Photo-dissociation of hydrogen passivated dopants in gallium arsenide Tong, L,Larsson, JA,Nolan, M,Murtagh, M,Greer, JC,Barbe, M,Bailly, F,Chevallier, J,Silvestre, FS,Loridant-Bernard, D,Constant, E,Constant, FM (2002) Photo-dissociation of hydrogen passivated dopants in gallium arsenide. : . |
| 2002 | Journal of Physical Chemistry B | Interactions between thiol molecular linkers and the Au-13 nanoparticle Larsson, JA;Nolan, M;Greer, JC (2002) Interactions between thiol molecular linkers and the Au-13 nanoparticle. : AMER CHEMICAL SOC. [Details] |
| 2001 | The Journal of chemical physics | Impact of electron-electron cusp on configuration interaction energies Prendergast, D,Nolan, M,Filippi, C,Fahy, S,Greer, JC (2001) Impact of electron-electron cusp on configuration interaction energies. : . |
| 2001 | Chemical Physics | A basis set study for the calculation of electronic excitations using Monte Carlo configuration interaction Larsson, JA;Tong, L;Cheng, T;Nolan, M;Greer, JC (2001) A basis set study for the calculation of electronic excitations using Monte Carlo configuration interaction. : AMER INST PHYSICS. |
| 2000 | Computer Physics Communications | A Monte Carlo configuration generation computer program for the calculation of electronic states of atoms, molecules, and quantum dots Tong, LY;Nolan, M;Cheng, TW;Greer, JC (2000) A Monte Carlo configuration generation computer program for the calculation of electronic states of atoms, molecules, and quantum dots. : ELSEVIER SCIENCE BV. |
| 1999 | Journal of Physical Chemistry B | Molecular dynamics studies of the phase transitions of homopolymers of p-hydroxybenzoic acid Nolan, M,Greer, JC; (1999) Molecular dynamics studies of the phase transitions of homopolymers of p-hydroxybenzoic acid. : . |
| Year | Publication |
|---|---|
| 2013 | SPIE Proceedings Pour, N. K.; Kayal, N.; Jia, G.; Eisenhawer, B.; Falk, F.; Nightingale, A.; DeMello, J. C.; Georgiev, Y. M.; Petkov, N.; Holmes, J. D.; Nolan, M.; Fagas, G. (2013) SPIE Proceedings. : . [Details] |
| 2008 | THIN SOLID FILMS Nolan, M;Elliott, SD (2008) THIN SOLID FILMS. : ELSEVIER SCIENCE SA. [Details] |
| 2007 | THIN SOLID FILMS Modreanu, M;Nolan, M;Elliott, SD;Durand, O;Servet, B;Garry, G;Gehan, H;Huyberechts, G;Papadopoulou, EL;Androulidaki, M;Aperathitis, E (2007) THIN SOLID FILMS. : ELSEVIER SCIENCE SA. [Details] |
| 2003 | COMPUTATIONAL MATERIALS SCIENCE Nolan, M;Larsson, JA;Greer, JC (2003) COMPUTATIONAL MATERIALS SCIENCE. : ELSEVIER SCIENCE BV. [Details] |
| Year | Publication |
|---|---|
| 2013 | Surface modified TiO2 photocatalysts: Insights from first principles simulations Iwaszuk, A,Nolan, M (2013) Surface modified TiO2 photocatalysts: Insights from first principles simulations. : . |
| 2013 | Surface effects in the reactivity of ceria Nolan, M (2013) Surface effects in the reactivity of ceria. : . |
| 2013 | First-principles insights into the properties of hydrogenated amorphous silicon and interfaces with crystalline silicon Legesse, M,Nolan, M,Fagas, G (2013) First-principles insights into the properties of hydrogenated amorphous silicon and interfaces with crystalline silicon. : . |
Proposal reviewer for
(1) ACS petroleum research fund
(2) Dutch TWO Vidi Program
(3) Swiss National Science Foundation
(4) Austrian Science Foundation SFB Program
(5) Applications for computing time through the PRACE Research Infrastructure
(6) Applications for computing time through ICHEC
Co-organised CECAM/Psi-k conference on Metal Oxides in Dublin, September 2009
Co-organised and hosted DL_SOFTWARE Workshop at Tyndall, October 2014
I teach in two modules in the Chemistry Department
CM2008 Structure, bonding and quantum mechanics. Here I teach introductory quantum mechanics
CM4023 Advanced Physical Chemistry. Here I teach basic ideas in quantum chemistry and Hueckel MO theory.
| Student | Degree | Graduation Year | Institution | Thesis |
|---|---|---|---|---|
| Anna Iwaszuk | PHD | NUI (UCC) | Engineering Metal Oxide Interfaces for Renewable Energy Applications | |
| Drahomir Chovan | PHD | Irish World Music Centre, University of Limerick | Shape Memory Ternary Alloys |