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Name :

Dr. Michael Nolan

Centre : Theory, Modelling & Design
Group : Materials Modelling for Devices
Phone : 021-234 6983
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My BIO

Research themes:

I work in the thin film simulation activity, within the Materials Modelling for Design (formerly electronics theory) Group.

 

A 24 month postdoctoral researcher position and a PhD position are both available in the framework of a new SFI funded US-Ireland R & D Partnership program project to model new oxide-based photocatalysts for CO2 activation, starting as soon as possible

 

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 finished in March 2014 a Science Foundation Ireland Starting Investigator Grant (SIRG) "Engineering Metal Oxide Interfaces for Renewable Energy Applications (EMOIN)", in which we investigated metal oxide heterostructures composed of a nanscale metal oxide cluster adsorbed on TiO2 surfaces (rutile and anatase).

A Science Foundation Ireland funded US-Ireland R &D Partnership program project together with University of Ulster (Tony Byrne) and Northwestern University (Kimberly Gray) commences on September 1st. We propose to design photocatalysts for CO2 activation building on our successful SIRG project and working directly with experiment.

This work made extensive use of the High Performance Computing Facilities available at the Irish Centre for High End Computing (ICHEC, http://www.ichec.ie). An ICHEC news story on this work has just been published: https://www.ichec.ie/news/1408440398

A number of heterostructures were developed in the project, based on metal oxides adsored at TiO2 surfaces. Among the many interesting structures, we highlight

(1)TiO2 clusters adsorbed at rutile (110),

(2) FeOx and CrOx nanoclusters adsorbed at rutile (110) show reduced band gaps compared with pure TiO2, which will induce visible light absorption.

(3) SnO and Bi2O3 nanoclusters adsorbed at the anatase (101) and (001) surfaces.

(4) 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, showed excellent agreement between the calculations and the experiments.

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 special issue on Global Artifical Photosynthesis)

The Photocatalytic Activities of Tin(IV) Oxide-Surface M odified Titanium (IV) Dioxide Show a Strong Sensitivity of the TiO2 Crystal Form, Q. Jin, M. Fujishima, M. Nolan, A. Iwaszuk and H. Tada, Journal of Physical Chemistry C, 2012, vol. 116, p.  12621 (Link)

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, M. Nolan, ACS Applied Materials and Interfaces, 2012, vol. 4, p. 5863(Link)

TiO2 Nanocluster Modified-Rutile TiO2 Photocatalyst: a First Principles Investigation, A. Iwaszuk, P. A. Mulheran and M. Nolan, Journal of Materials Chemistry A, 2013, vol. 1, p. 2515

Origin of the Visible Light Response of Nickel(II)Oxide Cluster-Surface Modified Titanium(IV) Dioxide, A. Iwaszuk, M. Nolan, Q. Jin, M. Fujishima and H. Tada, Journal of Physical Chemistry C, 2013, vol. 117, p. 2709{Link)

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, A. Iwaszuk and M. Nolan, J. Mater. Chem. A, 2013, DOI: 10.1039/C3TA10647K

 Loading Effect in Copper (II) Oxide Cluster-Surface Modified Titanium (IV) Oxide on the Visible-and UV-Light Activities, Q Jin, M Fujishima, M Nolan, H Tada, A Iwaszuk, The Journal of Physical Chemistry C, 2013, vol. 117,

Lead Oxide-Modified TiO2 Photocatalyst: Tuning Light Absorption and Charge Carrier Separation by Lead Oxidation State, A Iwaszuk, M Nolan, Catal. Sci. Technol, 2013

Electronic Structure of metal oxides. 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.Some highlights from this work are :

1.Formation of an oxygen vacancy in the Ti-doped CeO2 (110) surface and the adsoprtion structure of CO at the same surface. The introduction of Ti into the (110) surface leads to structural distortions around the Ti site which is accompanied by a substantial reduction in the oxygen vacancy formation energy compared to the undoped (110) surface. This leads to improved reactivity for oxidation reactions. As an example, we show CO adsorbed at the Ti-doped (110) surface, which is a strong interaction leading to formation of a carbonate adsorbate (CO3), which is oriented with a long C-O distance (to the surface) and two C-O distances consistent with CO2. The energy barrier to dissociate the carbonate is only 0.36 eV.

 

2. Structure of Ni and Pd doped CeO2 (111) Surface. These 2+ dopants are known to improve reactivity to oxidation reactions. We have found, using DFT+U and Hybrid DFT (HSE06) that upon incorporation of the dopant, a charge compensating oxygen vacancy forms spontaneously.  The reactivity of the (111) [and (110)  surface] surface is enhanced by doping, as characterised by a smaller oxygen vacnacy formation energy compared with the undoped surface.

Publications include:Density Functional Theory Studies of the Structure and Electronic Structure of Pure and Defective Low Index Surfaces of Ceria, M. Nolan, S. Grigoleit, D. C. Sayle, S. C. Parker and G. W. Watson, Surface Science, 2005, vol. 576, p. 217

The Electronic Structure of Oxygen Vacancy Defects at the Low Index Surfaces of Ceria, M. Nolan, S. C. Parker and G. W. Watson, Surface Science, 2005, vol. 595, p. 223

CeO2 Catalyzed Conversion of CO, NO2 and NO from First Principles Energetics, M. Nolan, S. C. Parker and G. W. Watson, Physical Chemistry Chemical Physics, 2006, vol. 8, p. 216 (Communication)

Oxygen Vacancy Formation and Migration in Ceria, M. Nolan, J. E. Fearon and G. W. Watson, Solid State Ionics, 2006, vol. 177, p. 3069

Vacancy Formation and CO Adsorption on Gold-Doped Ceria Surfaces, M. Nolan, V. Soto Verdugo and H. Metiu, Surface Science, 2008, vol. 602, p. 2734

Molecular Adsorption at Doped Ceria Surfaces, M. Nolan, Journal of Physical Chemistry C, 2009, vol. 113, p. 2425

Doping of Ceria Surfaces with Lanthanum: a DFT+U Study, I. Yeriskin and M. Nolan, Journal of Physics: Condensed Matter, 2010, vol. 22, 135004

Formation of Ce3+ at the Cerium Dioxide (110) Surface by Doping, M. Nolan, Chemical Physics Letters, 2010, vol. 492, p. 115

Hybrid Density Functional Theory Description of Oxygen Vacancies at the Ceria (110) and (100) Surfaces, M. Nolan, Chemical Physics Letters, 2010, vol. 499, p. 125

Charge Compensation and Ce3+ Formation in Trivalent Doping of the CeO2 (110) surface: The Key Role of Dopant Ionic Radius, M. Nolan, Journal of Physical Chemistry C, 2011, vol. 115, p. 6671

Enhanced Oxygen Vacancy Formation on Ceria (111) and (110) Surfaces Doped with Divalent Cations, M. Nolan, Journal of Materials Chemistry, 2011, vol. 21, p. 9160

On the Interaction of Mg with the (111) and (110) Surfaces of Ceria, M. Nolan,  Y. Lykhach N. Tsud T. Skála T. Staudt K. C. Prince V. Matolín andJ. Libuda

Charge Transfer and Formation of Ce3+ upon Adsorption of Metal Atoms of the (110) Surface of Ceria, M. Nolan, J. Chem. Phys., 2012, vol. 136, p. 134703

 Modifying ceria (111) with a TiO2 nanocluster for enhanced reactivity, M Nolan, The Journal of Chemical Physics 139 (18), 184710

We have also studied metal atom adsorption at the TiO2 rutile (110) surface, in a collaboration with Dr. Roger Bennett and Paul Mulheran. A DFT+U description of reduced Ti upon adsorption of Ti and Cr was able to identify the oxidation states of the metal cations and provide assignments in the UPS spectrum of both systems.

As part of our work on TiO2 in photocatalysis,  we have also studied substitutional doping of bulk TiO2 and the rutile (110) surface, with an emphasis on comparing DFT and DFT+U descriptions of this process. For trivalent dopants, the DFT+U and hybrid DFT descriptions are consistent in so far as both predict an oxygen polaron forming upon direct replacement of Ti with the dopant. In addition, DFT+U and hybrid DFT show that the compensating oxygen vacacy forms for Al, Ga and In doped into bulk rutile. Although, the differences between the quantitative energies need to be further investigated. For tetravalent dopants, Zr and Ce, it is interesting to see that the band gap change with Ce doping depends on the exact DFT+U set-up: one can select DFT+U parameters to have no change or a small decrease; in contrast HSE06 gives no change in the band gap. Furthermore, while both approaches will predict that Ce doped TiO2 has a smaller oxygen vacancy formation energy, the precise detination of the released electrons depends on the DFT+U set up used. Thus, one needs to be careful with DFT+U descriptions of energy gap changes and electron distributions.

Publications include:

Electronic Structure of Point Defects in Controlled Self Doping of the TiO2 (110) surface: a combined photoemission spectroscopy and density functional theory study, M. Nolan, S. D. Elliott, R. A. Bennett, J. S. Mulley, M. Basham and P. A. Mulheran, Physical Review B 2008, vol. 77, 235424

Non-stoichiometric oxide and metal interfaces and reactions, R. A. Bennett, J. S. Mulley, M. Nolan, S. D. Elliott, M. Basham and P. A. Mulheran, Applied Physics A, 2009, vol. 96, p. 543.

Charge Transfer in Cr Adsorption and Reaction at the Rutile TiO2 (110) Surfaces, M. Nolan, J. S. Mulley and R. A. Bennett, Physical Chemistry Chemical Physics, 2009, vol. 11, p. 2156

Surface and Interstitial Ti Diffusion at the Rutile TiO2(110) Surface, P. A. Mulheran, M. Nolan, C. S. Browne, M. Basham, E. Sanville and R. A. Bennett, Physical Chemistry Chemical Physics, 2010, vol. 12, p. 9742

The Electronic Structure and Reactivity of Ce and Zr Doped TiO2: Assessing the Reliability of Density Functional Theory Approaches, A. Iwaszuk and M. Nolan, Journal of Physical Chemistry C, 2011, vol. 115, p. 12995

Charge compensation in trivalent doped bulk rutile TiO2, A. Iwaszuk and M. Nolan, Journal of Physics Condensed Matter, 2011, vol. 23, art. 334207

 

Catalysis on metal oxides. For ceria, 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.Publications include:

Reduction of NO2 on Ceria Surfaces, M. Nolan, S. C. Parker and G. W. Watson, Journal of Physical Chemistry B, 2006, vol. 110, p. 2256

Vibrational Properties of CO on Ceria Surfaces, M. Nolan, S. C. Parker and G. W. Watson, Surface Science Letters, 2006, Vol. 600, p. 179.

The Surface Dependence of CO Adsorption on Ceria, M. Nolan and G. W. Watson, Journal of Physical Chemistry B. 2006, vol. 110, p. 16600

Vacancy Formation and CO Adsorption on Gold-Doped Ceria Surfaces, M. Nolan, V. Soto Verdugo and H. Metiu, Surface Science, 2008, vol. 602, p. 2734

Molecular Adsorption at Doped Ceria Surfaces, M. Nolan, Journal of Physical Chemistry C, 2009, vol. 113, p. 2425

Healing of Oxygen Vacancies on Reduced Surfaces of Gold Doped Ceria, M. Nolan, The Journal of Chemical Physics, 2009, vol. 130, 144702 

Effect of La Doping on CO Adsorption at Ceria Surfaces, I. Yeriskin and M. Nolan, Journal of Chemical Physics, 2009, vol. 131, 244702

 

An exciting paper is "Direct Evidence of Fe^{2+}-Fe^{3+} Charge Ordering in the Ferrimagnetic Hematite-Ilmenite Fe_ {1.35} Ti_ {0.65} O_ {3-δ} Thin Films" by L Bocher, E Popova, M Nolan, A Gloter, E Chikoidze, K March, B Warot-Fonrose et al, which appeared in PRL (Physical review letters 111 (16), 167202). This was a joint effort with Two groups in France using SuperSTEM HAADF to examine charge ordering of Fe2+/Fe3+ in an Ilmenite-like structure. Our DFT simulations were able to demonstrate that the presence of O vacancies was needed to explain the ordered Fe2+/Fe3+ charge distribution.

 

I am also on the management committee of the ESF COST Action CM1104 "Reducible Metal Oxides, Structure and Function".

 

Semiconducting Nanowires and Photovoltaics

SiNAPS project - modelling of Si nanowires for photovoltaics.

This project finished on 31/10/2013 and we have published  four papers to date, including one with our experimental collaborators on the project:

Revisiting the Dependence of the Optical and Mobility Gaps of Hydrogenated Amorphous Silicon on Hydrogen Concentration, M Legesse, M Nolan, G Fagas, The Journal of Physical Chemistry C, 2013, vol. 117

 A miniaturised autonomous sensor based on nanowire materials platform: the SiNAPS mote, N Koshro-Pour, M Kayal, G Jia, B Eisenhawer, F Falk, A Nightingale, et al., SPIE Microtechnologies, 87631Q-87631Q-14

Surface orientation effects in crystalline–amorphous silicon interfaces. M Nolan, M Legesse, G Fagas. Physical Chemistry Chemical Physics 14 (43), 15173-15179

Component design and testing for a miniaturised autonomous sensor based on a nanowire materials platform, G Fagas, M Nolan, YM Georgiev, R Yu, O Lotty, N Petkov, JD Holmes et al, Microsystem Technologies 20 (4-5), 971-988

 

Other Interests include:

Intermetallic Alloys - formation of TiO2 on NiTi alloy, here and here

Approaches beyond DFT for defects in metal oxides

Optical and electrical properties in transparent conducting oxides

Education:

PhD. NMRC, University College Cork, 2004

Recipient of the 2002 BOC Gases postgraduate student bursary.

MEngSc. NMRC, University College Cork, 1999

BSc. Chemistry with German, Dublin City University 1997

Recipent of the 1997 AGB Scientific Medal

Experience:

April 2009 - date, Staff Researcher, ETG Group, Tyndall National Institute

October 2005 - April 2009, Researcher, ETG Group, Tyndall National Institute

December 2003 - October 2005, Postdoctoral Researcher, Department of Chemistry, University of Dublin, Trinity College, Dublin

Research interests:

We are presently studying metal oxides in the following areas:

renewable energy and catalysis - production of hydrogen, photocatalysis, CO oxidation, NO2 reduction, depollution, syn gas production from methane, methanol synthesis.

Staff: Dr. Michael Nolan, Dr. Simon Elliott, Dr. Anna Iwaszuk (SIRG PhD Student, graduated July 2014), Ms. Aoife Lucid (Summer Student, PhD candidate at Trinity College Dublin)

Collaborators: Dr. Roger Bennett, Dr. Paul Mulheran, Prof. Horia Metiu, Prof. Hiroaki Tada, Prof. Joerg Libuda, Prof. Graeme Watson, Dr. Aaron Deskins, Prof. Kimberley A. Gray, Prof. Tony Byrne, Prof. Andre van Ween, Dr. Holger Ruland, Prof. Yves Dumont

We also study semiconducting nanowires for photovoltaic applications

Staff: Dr. Michael Nolan, Dr. Giorgos Fagas, Mr. Merid Legesse (FP7-ICT-FET-Proactive SiNAPS PhD student)

Collaborators: Dr. Fritz Falk

Finally, we work on intermetallic alloys of NiTi, with an emphasis on understanding the atomic level processes involved in oxidation of NiTi and the metal-oxide interface

Collaborators: Dr. Tofail Syed, Dr. Drahomir Chovan (PhD Student, Graduated 2014)

Peer reviewers for journals:

I regularly review paper for international journals, including Physical Chemistry Chemical Physics, Journal of Physical Chemistry C and Letters, Journal of the American Chemical Society, Journal of Chemical Physics, Journal of Materials Chemistry (A & C)

I serve on the editorial boards of two journals

-Materials Science in Semiconductor Processing

-Coatings

Proposal reviewer:Austrian National Science Foundation SFB Program 2014 Swiss National Science Foundation 2014 Dutch TOW Vidi 2013 ACS Petroleum Research Fund 2012
Miscellaneous:

UCC IRIS Profile: http://research.ucc.ie/profiles/E029/michaelnolan

ResearcherID: http://www.researcherid.com/rid/A-9319-2008

Google Scholar: http://scholar.google.com/citations?user=NHw-9lYAAAAJ&hl=en&oi=ao

My publications

Surface Modified TiO2 Photocatalysts

Molecular scale first row transition metal oxide cluster-surface modified titanium(IV) oxide as solar environmental catalyst

The Role of Interfaces in the Photocatalytic Behavior of Mixed Phase TiO2

Controlling Optical Properties of Amorphous/Crystalline Silicon Interfaces by Amorphous Layer Thickness

Materaisl Modelling Design of Visible Light Activated Photocatalysts

Rational Design of Metal Oxides for Light Activated Reactions

A miniaturised autonomous sensor based on nanowire materials platform: the SiNAPS mote

Atomic scale simulation of atomic layer deposition

Surface modified TiO2 photocatalysts: Insights from first principles simulations

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

First-principles insights into the properties of hydrogenated amorphous silicon and interfaces with crystalline silicon

Surface effects in the reactivity of ceria

Surface modified TiO2 photocatalysts: Insights from first principles simulations

Direct evidence of Fe2 /Fe3 charge ordering in the ferrimagnetic hematite-ilmenite Fe1.35Ti0.65O3-d thin films

Lead Oxide-Modified TiO2 Photocatalyst: Tuning Light Absorption and Charge Carrier Separation by Lead Oxidation State

Loading Effect in Copper(II) Oxide Cluster-Surface Modified Titanium(IV) Oxide on the Visible- and UV-Light Activities

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

Revisiting the Dependence of the Optical and Mobility Gaps of Hydrogenated Amorphous Silicon on Hydrogen Concentration

Atomic-scale modeling for solar energy materials

First principals study of amorphous silicon

Investigation of the vibrational and optical properties of p-type Ba doped SrCu2O2 thin films formed by PLD

Novel p-type transparent conducting oxides: theoretical studies and experimental results

The Water Resistant Hydroxyl Terminated (010) Surface is the most Stable Surface of Hydroxyapatite

Surface Orientation Effects in Crystalline-Amorphous Silicon Interfaces

Origin of the Visible Light Response of Nickel(II)Oxide Cluster-Surface Modified Titanium(IV)Dioxide

Ab-initio Simulation of Atomic Layer Deposition of Copper Thin Film

Modifying Ceria (111) with a TiO2 Nanocluster for Enhanced Reactivity

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

TiO2 Nanocluster Modified-Rutile TiO2 Photocatalyst: A first Principles Investigation

The Photocatalytic Activities of Tin(IV) Oxide-Surface Modified Titanium (IV) DioxideShow a Strong Sensitivity to the TiO2 Crystal Form

First principals study of amorphous, hydrogenated amorphous silicon and interface between crystalline and amorphous silicon

Engineering TiO2 interfaces for visible light activated photocatalysis

Surface Reactions of Metal Oxides for Energy and Environmental Applications

First Principles Study of Amorphous, Hydrogenated Amorphous Silicon and the Interface between Crystalline and Amorphous Silicon

The Water Resistant Hydroxyl-Terminated (010) Surface is the Dominant Surface Structure of of Hydroxyapatite

Engineering TiO2 Interfaces for Visible Light Activated Photocatalysis

On the interaction of Mg with the (111) and (110) surfaces of ceria

Molecular Metal Oxide Cluster-Surface Modified Titanium(IV) Dioxide Photocatalysts

Charge transfer and formation of reduced Ce3+ upon adsorption of metal atoms at the ceria (110) surface

Tin oxide-surface modified anatase titanium(IV) dioxide with enhanced UV-light photocatalytic activity

Unravelling the Specific Site Preference in doping of Calcium Hydroxyapatite with Strontium from ab initio Investigations and Rietveld Analyses

Non-stoichiometric oxide and metal interfaces and reactions

Density functional theory simulation of titanium migration and reaction with oxygen in the early stages of oxidation of equiatomic NiTi alloy

Competing Mechanisms in atomic layer deposition of Er2O3 versus La2O3 from cyclopentadienyl precursors

Tuning the Transparency of Cu2O with Substitutional Cation Doping

Hybrid density functional theory description of N- and C-doping of NiO

Effect of La doping on CO adsorption at ceria surfaces

Hole Localisation in Al Doped Silica: A DFT+U Description

Reduction of NO2 on Ceria Surfaces

The Surface Dependence of CO Adsorption on Ceria

Surface Sensitivity in Lithium-Doping of MgO: A Density Functional Theory Study with Correction for on-Site Coulomb Interactions

Doping of ceria surfaces with lanthanum a DFT+U study

Surface and interstitial Ti diffusion at the rutile TiO2(110) surface

The atomic level structure of the TiO2-NiTi interface

Charge transfer in Cr adsorption and reaction at the rutile TiO2(110) surface

CeO2 catalysed conversion of CO, NO2 and NO from first principles energetics

The p-type conduction mechanism in Cu2O: a first principles study

Electronic structure of point defects in controlled self-doping of the TiO2 (110) surface: Combined photoemission spectroscopy and density functional theory study

Oxygen Vacancy Formation and Migration in Ceria

Vacancy formation and CO adsorption on gold doped ceria surfaces

Vibrational Properties of CO on Ceria Surfaces

Tuning the electronic structure of the transparent conducting oxide Cu2O

Optical and microstructural properties of p-type SrCu2O2: First principles modeling and experimental studies

Issues with Density Functional Theory for Describing Defects and Dopants in Metal Oxides

Investigation on optical properties and conduction mechanism of p-type SrCu_{2}O_{2}

Defects and the Origin of p-Type Conductivity in Cu_{2}O: a First Principles Investigation

Dopant Ionic Radius and Electronic Structure Effects on the Transparency of Doped Cu_{2}O Transparent Conducting Oxide


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