Electronic properties of nickel-doped TiO 2 anatase

Jensen, Stephanie; Kilin, Dmitri S.

doi:10.1088/0953-8984/27/13/134207

Title: Electronic properties of nickel-doped TiO ₂ anatase

Journal Article · Fri Mar 13 00:00:00 EDT 2015 · Journal of Physics. Condensed Matter

DOI:https://doi.org/10.1088/0953-8984/27/13/134207· OSTI ID:1238952

Jensen, Stephanie; Kilin, Dmitri S.

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Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; allocation 86898

OSTI ID:: 1238952

Journal Information:: Journal of Physics. Condensed Matter, Journal Name: Journal of Physics. Condensed Matter Vol. 27 Journal Issue: 13; ISSN 0953-8984

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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Cited by: 16 works

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References (58)

Sequential hydrogen dissociation from a charged Pt ₁₃ H ₂₄ cluster modeled by ab initio molecular dynamics Meng, Qingguo; May, P. Stanley; Berry, Mary T. International Journal of Quantum Chemistry, Vol. 112, Issue 24 https://doi.org/10.1002/qua.24301	journal	August 2012
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Electrochemical Photolysis of Water at a Semiconductor Electrode Fujishima, Akira; Honda, Kenichi Nature, Vol. 238, Issue 5358, p. 37-38 https://doi.org/10.1038/238037a0	journal	July 1972
Modeling the surface photovoltage of silicon slabs with varying thickness Vazhappilly, Tijo; Kilin, Dmitri S.; Micha, David A. Journal of Physics: Condensed Matter, Vol. 27, Issue 13 https://doi.org/10.1088/0953-8984/27/13/134204	journal	March 2015
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Electronic Origin of the Surface Reactivity of Transition-Metal-Doped TiO ₂ (110) García-Mota, Mónica; Vojvodic, Aleksandra; Abild-Pedersen, Frank The Journal of Physical Chemistry C, Vol. 117, Issue 1 https://doi.org/10.1021/jp310667r	journal	December 2012
Ab-initio simulations of materials using VASP: Density-functional theory and beyond Hafner, Jürgen Journal of Computational Chemistry, Vol. 29, Issue 13 https://doi.org/10.1002/jcc.21057	journal	October 2008
Stoichiometric decomposition of water by titanium(IV) oxide photocatalyst synthesized in organic media: Effect of synthesis and irradiation conditions on photocatalytic activity Kominami, Hiroshi; Murakami, Shin-ya; Kohno, Masaaki Physical Chemistry Chemical Physics, Vol. 3, Issue 18 https://doi.org/10.1039/b103912c	journal	January 2001
Proton transfer in solution: Molecular dynamics with quantum transitions Hammes‐Schiffer, Sharon; Tully, John C. The Journal of Chemical Physics, Vol. 101, Issue 6 https://doi.org/10.1063/1.467455	journal	September 1994
Origin of the Visible-Light Response of Nickel(II) Oxide Cluster Surface Modified Titanium(IV) Dioxide Iwaszuk, Anna; Nolan, Michael; Jin, Qiliang The Journal of Physical Chemistry C, Vol. 117, Issue 6 https://doi.org/10.1021/jp306793r	journal	February 2013
Photoinduced Charge Transfer from Titania to Surface Doping Site Inerbaev, Talgat M.; Hoefelmeyer, James D.; Kilin, Dmitri S. The Journal of Physical Chemistry C, Vol. 117, Issue 19 https://doi.org/10.1021/jp311076w	journal	April 2013
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Investigation of the mixed oxide materials—TiO2SiO2, TiO2SiO2Al2O3, TiO2SiO2In2O3 and TiO2SiO2RuO2—In regard to the photoelectrolysis of water Nair, M.; Rao, K.; Nair, C. International Journal of Hydrogen Energy, Vol. 16, Issue 7 https://doi.org/10.1016/0360-3199(91)90097-3	journal	January 1991
Non-Born−Oppenheimer Molecular Dynamics Jasper, Ahren W.; Nangia, Shikha; Zhu, Chaoyuan Accounts of Chemical Research, Vol. 39, Issue 2 https://doi.org/10.1021/ar040206v	journal	February 2006
Decoherence-induced surface hopping Jaeger, Heather M.; Fischer, Sean; Prezhdo, Oleg V. The Journal of Chemical Physics, Vol. 137, Issue 22 https://doi.org/10.1063/1.4757100	journal	December 2012
Theoretical Studies of Photoinduced Electron Transfer in Dye-Sensitized TiO ₂ Duncan, Walter R.; Prezhdo, Oleg V. Annual Review of Physical Chemistry, Vol. 58, Issue 1 https://doi.org/10.1146/annurev.physchem.58.052306.144054	journal	May 2007
Structure Selection Based on High Vertical Electron Affinity for ${TiO}_{2}$ Clusters Marom, Noa; Kim, Minjung; Chelikowsky, James R. Physical Review Letters, Vol. 108, Issue 10 https://doi.org/10.1103/PhysRevLett.108.106801	journal	March 2012
Self-energy operators and exchange-correlation potentials in semiconductors Godby, R. W.; Schlüter, M.; Sham, L. J. Physical Review B, Vol. 37, Issue 17 https://doi.org/10.1103/PhysRevB.37.10159	journal	June 1988
Insulator-Metal Transition in Highly Compressed NiO Gavriliuk, Alexander G.; Trojan, Ivan A.; Struzhkin, Viktor V. Physical Review Letters, Vol. 109, Issue 8 https://doi.org/10.1103/PhysRevLett.109.086402	journal	August 2012
Perspective: Nonadiabatic dynamics theory Tully, John C. The Journal of Chemical Physics, Vol. 137, Issue 22 https://doi.org/10.1063/1.4757762	journal	December 2012
Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials Nelson, Tammie; Fernandez-Alberti, Sebastian; Roitberg, Adrian E. Accounts of Chemical Research, Vol. 47, Issue 4 https://doi.org/10.1021/ar400263p	journal	February 2014
Solar Water Splitting Cells Walter, Michael G.; Warren, Emily L.; McKone, James R. Chemical Reviews, Vol. 110, Issue 11, p. 6446-6473 https://doi.org/10.1021/cr1002326	journal	November 2010
On the Theory of Relaxation Processes Redfield, A. G. IBM Journal of Research and Development, Vol. 1, Issue 1 https://doi.org/10.1147/rd.11.0019	journal	January 1957
Synthesis of brookite TiO2 nanorods with isolated Co(ii) surface sites and photocatalytic degradation of 5,8-dihydroxy-1,4-naphthoquinone dye Kang, Wonjun; Spanjers, Charles S.; Rioux, Robert M. Journal of Materials Chemistry A, Vol. 1, Issue 26 https://doi.org/10.1039/c3ta11038a	journal	January 2013
Chemical Dynamics in Condensed Phases Nitzan, Abraham Oxford University Press https://doi.org/10.1093/oso/9780198529798.001.0001	book	April 2006
Excited State Dynamics of Ru ₁₀ Cluster Interfacing Anatase TiO ₂ (101) Surface and Liquid Water Huang, Shuping; Inerbaev, Talgat M.; Kilin, Dmitri S. The Journal of Physical Chemistry Letters, Vol. 5, Issue 16 https://doi.org/10.1021/jz501221k	journal	August 2014
Quasiparticle Level Alignment for Photocatalytic Interfaces Migani, Annapaoala; Mowbray, Duncan J.; Zhao, Jin Journal of Chemical Theory and Computation, Vol. 10, Issue 5 https://doi.org/10.1021/ct500087v	journal	April 2014
Electronic Properties of Silver Doped TiO₂ Anatase (100) Surface Jensen, Stephanie; Kilin, Dmitri Nanotechnology for Sustainable Energy, 187-218 https://doi.org/10.1021/bk-2013-1140.ch008	book	January 2013
Heterogeneous photocatalysis: Transition metal ions in photocatalytic systems Litter, Marta I. Applied Catalysis B: Environmental, Vol. 23, Issue 2-3, p. 89-114 https://doi.org/10.1016/S0926-3373(99)00069-7	journal	November 1999
Characterisation of iron/titanium oxide photocatalysts. Part 1.—Structural and magnetic studies Bickley, Roger I.; Lees, John S.; Tilley, Richard J. D. J. Chem. Soc., Faraday Trans., Vol. 88, Issue 3 https://doi.org/10.1039/ft9928800377	journal	January 1992
Charge and Energy Transfer Dynamics in Molecular Systems May, Volkhard; Kühn, Oliver Wiley-VCH Verlag GmbH & Co. KGaA https://doi.org/10.1002/9783527633791	book	February 2011
Relaxation of Photoexcited Electrons at a Nanostructured Si(111) Surface Kilin, Dmitri S.; Micha, David A. The Journal of Physical Chemistry Letters, Vol. 1, Issue 7 https://doi.org/10.1021/jz100122f	journal	March 2010
First-Principles Study of p-n-Doped Silicon Quantum Dots: Charge Transfer, Energy Dissipation, and Time-Resolved Emission Chen, Jiangchao; Schmitz, Andrew; Inerbaev, Talgat The Journal of Physical Chemistry Letters, Vol. 4, Issue 17 https://doi.org/10.1021/jz400760h	journal	August 2013
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Computational modeling of wet TiO ₂ (001) anatase surfaces functionalized by transition metal doping Zhang, Yuchi; Kilin, Dmitri S. International Journal of Quantum Chemistry, Vol. 112, Issue 24 https://doi.org/10.1002/qua.24289	journal	July 2012
Effects of sintering on the photoelectrochemical properties of Nb-doped TiO2 electrodes Wang, M. International Journal of Hydrogen Energy, Vol. 20, Issue 7 https://doi.org/10.1016/0360-3199(94)E0007-L	journal	July 1995
Size Effects in the Interface Level Alignment of Dye-Sensitized TiO ₂ Clusters Marom, Noa; Körzdörfer, Thomas; Ren, Xinguo The Journal of Physical Chemistry Letters, Vol. 5, Issue 14 https://doi.org/10.1021/jz5008356	journal	June 2014
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 78, Issue 7 https://doi.org/10.1103/PhysRevLett.78.1396	journal	February 1997
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO₂ films O'Regan, Brian; Grätzel, Michael Nature, Vol. 353, Issue 6346, p. 737-740 https://doi.org/10.1038/353737a0	journal	October 1991
Photocatalytic H2 evolution under visible light irradiation on Ni-doped ZnS photocatalyst Kudo, Akihiko; Sekizawa, Masahiko Chemical Communications, Issue 15 https://doi.org/10.1039/B003297M	journal	January 2000
Level Alignment of a Prototypical Photocatalytic System: Methanol on TiO ₂ (110) Migani, Annapaola; Mowbray, Duncan J.; Iacomino, Amilcare Journal of the American Chemical Society, Vol. 135, Issue 31 https://doi.org/10.1021/ja4036994	journal	July 2013
Quantum Dynamics Simulations of Interfacial Electron Transfer in Sensitized TiO ₂ Semiconductors Rego, Luis G. C.; Batista, Victor S. Journal of the American Chemical Society, Vol. 125, Issue 26 https://doi.org/10.1021/ja0346330	journal	July 2003
Effects of Ni doping on photocatalytic activity of TiO2 thin films prepared by liquid phase deposition technique Begum, Noor Shahina; Farveez Ahmed, H. M.; Gunashekar, K. R. Bulletin of Materials Science, Vol. 31, Issue 5 https://doi.org/10.1007/s12034-008-0118-x	journal	October 2008
Electronic structure of SrTi1−xMxO3−δ (M=Co, Ni, Cu) perovskite-type doped-titanate crystals by DFT and DFT+U calculations Carlotto, Silvia; Natile, Marta Maria; Glisenti, Antonella Chemical Physics Letters, Vol. 588 https://doi.org/10.1016/j.cplett.2013.10.020	journal	November 2013
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Quasiparticle band structure of thirteen semiconductors and insulators Zhu, Xuejun; Louie, Steven G. Physical Review B, Vol. 43, Issue 17 https://doi.org/10.1103/PhysRevB.43.14142	journal	June 1991
Atomistic Simulation of Dissipative Charge Carrier Dynamics for Photocatalysis Inerbaev, Talgat M.; Kilin, Dmitri S.; Hoefelmeyer, James MRS Proceedings, Vol. 1390 https://doi.org/10.1557/opl.2012.851	journal	January 2012
The Electronic Origin of the Visible-Light Absorption Properties of C-, N- and S-Doped TiO ₂ Nanomaterials Chen, Xiaobo; Burda, Clemens Journal of the American Chemical Society, Vol. 130, Issue 15 https://doi.org/10.1021/ja711023z	journal	April 2008
Structural Tuning of Ligand-Based Two-Electron Intervalence Charge Transfer Bachmann, Julien; Nocera, Daniel G. Inorganic Chemistry, Vol. 44, Issue 20 https://doi.org/10.1021/ic0511017	journal	October 2005
Bulk and surface characterization of powder iron-doped titania photocatalysts Navio, J. A.; Macias, M.; Gonzalez-Catalan, M. Journal of Materials Science, Vol. 27, Issue 11 https://doi.org/10.1007/BF01154116	journal	January 1992
Facile method to attach transition metal ions to the surface of anatase TiO2 nanorods Balasanthiran, Choumini; Hoefelmeyer, James D. Chemical Communications, Vol. 50, Issue 43 https://doi.org/10.1039/c3cc48945k	journal	January 2014
Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces Akimov, Alexey V.; Neukirch, Amanda J.; Prezhdo, Oleg V. Chemical Reviews, Vol. 113, Issue 6 https://doi.org/10.1021/cr3004899	journal	December 2012
Kohn-Sham Master Equation Approach to Transport Through Single Molecules Gebauer, R.; Burke, K.; Car, R. Time-Dependent Density Functional Theory https://doi.org/10.1007/3-540-35426-3_31	book	January 2006
Electron dynamics in charged wet TiO ₂ anatase (001) surface functionalised by ruthenium ions Zhang, Yuchi; Qiu, Chao; Kilin, Dmitri S. Molecular Physics, Vol. 112, Issue 3-4 https://doi.org/10.1080/00268976.2013.836609	journal	September 2013
Computational simulation of the p-n doped silicon quantum dot Chen, Jiangchao; Schmitz, Andrew; Kilin, Dmitri S. International Journal of Quantum Chemistry, Vol. 112, Issue 24 https://doi.org/10.1002/qua.24291	journal	August 2012
Catalytic properties of ruthenium oxide on n-type semiconductors under illumination Sakata, T.; Hashimoto, K.; Kawai, T. The Journal of Physical Chemistry, Vol. 88, Issue 22 https://doi.org/10.1021/j150666a020	journal	October 1984
Anatase (100) thin film surface computational model for photoelectrochemical cell Jensen, Stephanie; Kilin, Dmitri International Journal of Quantum Chemistry, Vol. 112, Issue 24 https://doi.org/10.1002/qua.24290	journal	July 2012

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