Research Focus
Honors
Selected Publications
Related Content
Contact
?
Selloni Lab Website
?...Faculty Assistant
Clarice Gethers-Mubarak
Project Coordinator, Computational Chemical Science Center
Administrative Assistant
cgethers@princeton.edu
Frick Laboratory, 156
609-258-0355
Research Focus
We are interested in materials and processes that are relevant for energy applications and environmental remediation, e.g., metal oxides, photocatalysis and photovoltaics. We use and develop computational tools based on density functional theory (DFT), time dependent density functional theory (TDDFT), and ab-initiomolecular dynamics. Our main focus is on structure, electronic properties and reactivity, especially at surfaces and interfaces.
Research Areas
Spectroscopy / Physical Chemistry
Theoretical Chemistry
Honors
Fellow of the European Academy of Sciences (2016)
Plenary talk atFemEx-Oslo, Promoting Female Excellence in Theoretical & Computational Chemistry (2014)
Max Planck Fellowship (Fritz-Haber-Institut, Berlin, 2009; July 2013)
APS Outstanding Referee (2012)
J. D. Lindsay Lectures Speaker at Texas A&M University (Fall 2012)
Fellow of the American Physical Society (2008)
Selected Recent Publications
?Lee, J. H.;Selloni, A., "TiO2/FerroelectricHeterostructuresas Dynamic Polarization-Promoted Catalysts for Photochemical and Electrochemical Oxidation of Water."Physical Review Letters2014,112(19).
Li, Y.-F.;Selloni,A.,"Mechanism and Activity of Water Oxidation on Selected Surfaces of Pure and Fe-Doped NiOx."Acs Catalysis2014,4(4), 1148-1153.
Li, Y.-F.;Aschauer, U.; Chen, J.;Selloni, A., "Adsorption and Reactions of O2 onAnataseTiO2."Accounts of Chemical Research2014.
DeAngelis, F.; DiValentin, C.;Fantacci, S.;Vittadini, A.;Selloni, A., "Theoretical Studies onAnataseand Less CommonTiO2Phases: Bulk, Surfaces, and Nanomaterials."Chemical Reviews2014.
Pastore, M.;Selloni, A.;Fantacci, S.; DeAngelis, F., "Electronic and Optical Properties of Dye-SensitizedTiO2Interfaces." Springer Berlin Heidelberg:2014; pp 1-45.
Setvin, M.;Aschauer, U.;Scheiber, P.; Li, Y.-F.; Hou, W.;Schmid, M.;Selloni, A.;Diebold, U., "Reaction of O-2 with Subsurface Oxygen Vacancies onTiO2Anatase(101)."Science2013,341(6149), 988-991.
Chen, J.; Li, Y.-F.; Sit, P.;Selloni, A., "Chemical Dynamics of the First Proton-Coupled Electron Transfer of Water Oxidation onTiO2Anatase."Journal of the American Chemical Society2013,135(50), 18774-18777.
Li, Y.-F.;Selloni, A., "Theoretical Study of Interfacial Electron Transfer from ReducedAnataseTiO2(101) to Adsorbed O-2."Journal of the American Chemical Society2013,135(24), 9195-9199.
Selcuk, S.;Selloni, A., "Surface Structure and Reactivity ofAnataseTiO2Crystals with Dominant {001} Facets."Journal of Physical Chemistry C2013,117(12), 6358-6362.
Sit, P. H. L.; Car, R.; Cohen, M. H.;Selloni, A., "Oxygen tolerance of an insilico-designedbioinspiredhydrogen-evolving catalyst in water."Proceedings of the National Academy of Sciences of the United States of America2013,110(6), 2017-2022.
Lee, J. H.; FernandezHevia, D.;Selloni, A., "Incorporation of Nonmetal Impurities at theAnataseTiO2(001)-(1 x 4) Surface."Physical Review Letters2013,110(1).
Nunzi, F.;Mosconi, E.;Storchi, L.;Ronca, E.;Selloni, A.;Graetzel, M.; DeAngelis, F., "Inherent electronic trap states inTiO2nanocrystals: effect of saturation and sintering."Energy & Environmental Science2013,6(4), 1221-1229.
Liu, L.-M.; Car, R.;Selloni, A.;Dabbs, D. M.;Aksay, I. A.;Yetter, R. A., "Enhanced Thermal Decomposition ofNitromethaneonFunctionalizedGrapheneSheets: AbInitioMolecular Dynamics Simulations."Journal of the American Chemical Society2012,134(46), 19011-19016.
Mosconi, E.;Selloni, A.; DeAngelis, F., "Solvent Effects on the Adsorption Geometry and Electronic Structure of Dye-SensitizedTiO2: A First-Principles Investigation."Journal of Physical Chemistry C2012,116(9), 5932-5940.
Scheiber, P.;Fidler, M.;Dulub, O.;Schmid, M.;Diebold, U.; Hou, W.;Aschauer, U.;Selloni, A., "(Sub)Surface Mobility of Oxygen Vacancies at theTiO2Anatase(101) Surface."Physical Review Letters2012,109(13).
Ciancio, R.;Carlino, E.; Rossi, G.;Aruta, C.; diUccio, U. S.;Vittadini, A.;Selloni, A., "Magneli-likephases inepitaxialanataseTiO2thin films."Physical Review B2012,86(10).
Chen, J.;Selloni, A., "Electronic states and magnetic structure at theCo3O4(110) surface: A first-principles study."Physical Review B2012,85(8).
Chen, J.;Selloni, A., "Water Adsorption and Oxidation at theCo3O4(110) Surface.'Journal of Physical Chemistry Letters2012,3(19), 2808-2814.
Sit, P. H. L.; Cohen, M. H.;Selloni, A., "Interaction of Oxygen and Water with the (100) Surface of Pyrite: Mechanism of Sulfur Oxidation."Journal of Physical Chemistry Letters2012,3(17), 2409-2414.
Liu, L.-M.; Li, S.-C.; Cheng, H.;Diebold, U.;Selloni, A., "Growth and Organization of an Organic Molecular Mono layer onTiO2:CatecholonAnatase(101)."Journal of the American Chemical Society2011,133(20), 7816-7823.
Aschauer, U.;Selloni, A., "Structure of theRutileTiO2(011) Surface in an Aqueous Environment."Physical Review Letters2011,106(16).
Chen, J.; Wu, X.;Selloni, A., "Electronic structure and bonding properties of cobalt oxide in the spinel structure."Physical Review B2011,83(24).
Sit, P. H. L.; Car, R.; Cohen, M. H.;Selloni, A., "Simple, Unambiguous Theoretical Approach to Oxidation State Determination via First-Principles Calculations."Inorganic Chemistry2011,50(20), 10259-10267.
Sit, P. H. L.;Zipoli, F.; Chen, J.; Car, R.; Cohen, M. H.;Selloni, A., "Oxidation State Changes and Electron Flow in Enzymatic Catalysis andElectrocatalysisthroughWannier-FunctionAnalysis."Chemistry-a European Journal2011,17(43), 12136-12143
DiValentin, C.;Selloni, A., "Bulk and SurfacePolaronsinPhotoexcitedAnataseTiO2."Journal of Physical Chemistry Letters2011,2(17), 2223-2228.
Related Content