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  Comparing quasiparticle H2O level alignment on anatase and rutile TiO2

Sun, H., Mowbray, D. J., Migani, A., Zhao, J., Petek, H., & Rubio, A. (2015). Comparing quasiparticle H2O level alignment on anatase and rutile TiO2. ACS Catalysis, 5(7), 4242-4254. doi:10.1021/acscatal.5b00529.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0027-7902-E Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0028-302B-D
Genre: Journal Article

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Locator:
http://dx.doi.org/10.1021/acscatal.5b00529 (Publisher version)
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Locator:
http://arxiv.org/abs/1506.04695 (Postprint)
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 Creators:
Sun, Huijuan1, 2, Author
Mowbray, Duncan J.2, Author
Migani, Annapaola3, 4, Author
Zhao, Jin1, 5, 6, Author
Petek, Hrvoje7, Author
Rubio, Angel2, 8, Author              
Affiliations:
1Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China, ou_persistent22              
2Nano-Bio Spectroscopy Group and ETSF Scientific Development Center, Departamento de Física de Materiales, Centro de Física de Materiales CSIC-UPV/EHU-MPC and DIPC, Universidad del País Vasco UPV/EHU, E-20018 San Sebastián, Spain, ou_persistent22              
3ICN2 - Institut Català de Nanociència i Nanotecnologia, ICN2 Building, Campus UAB, E-08193 Bellaterra (Barcelona), Spain, ou_persistent22              
4CSIC - Consejo Superior de Investigaciones Científicas, ICN2 Building, Campus UAB, E-08193 Bellaterra (Barcelona), Spain, ou_persistent22              
5Department of Physics and ICQD, University of Science and Technology of China, Hefei, Anhui 230026, China, ou_persistent22              
6Synergetic Innovation Center of Quantum Information & Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026, China, ou_persistent22              
7Department of Physics and Astronomy, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, USA, ou_persistent22              
8Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2074320              

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Free keywords: water splitting; G0W0 calculations; photocatalysis; photooxidation; hole trapping; titania
 Abstract: Knowledge of the molecular frontier levels' alignment in the ground state can be used to predict the photocatalytic activity of an interface. The position of the adsorbate's highest occupied molecular orbital (HOMO) levels relative to the substrate's valence band maximum (VBM) in the interface describes the favorability of photogenerated hole transfer from the VBM to the adsorbed molecule. This is a key quantity for assessing and comparing H2O photooxidation activities on two prototypical photocatalytic TiO2 surfaces: anatase (A)-TiO2(101) and rutile (R)-TiO2(110). Using the projected density of states (DOS) from state-of-the-art quasiparticle (QP) G0W0 calculations, we assess the relative photocatalytic activity of intact and dissociated H2O on coordinately unsaturated (Ticus) sites of idealized stoichiometric A-TiO2(101)/R-TiO2(110) and bridging O vacancies (Obrvac) of defective A-TiO2-x(101)/R-TiO2-x(110) surfaces (x=1/4,1/8) for various coverages. Such a many-body treatment is necessary to correctly describe the anisotropic screening of electron-electron interactions at a photocatalytic interface, and hence obtain accurate interfacial level alignments. The more favorable ground state HOMO level alignment for A-TiO2(101) may explain why the anatase polymorph shows higher photocatalytic activities than the rutile polymorph. Our results indicate that (1) hole trapping is more favored on A-TiO2(101) than R-TiO2(110) and (2) HO@Ticus is more photocatalytically active than intact H2O@Ticus.

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Language(s): eng - English
 Dates: 2015-03-122015-05-202015-07-02
 Publication Status: Published in print
 Pages: 13
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1021/acscatal.5b00529
arXiv: 1506.04695
 Degree: -

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Title: ACS Catalysis
  Other : ACS Catal.
Source Genre: Journal
 Creator(s):
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Publ. Info: Washington, DC : ACS
Pages: - Volume / Issue: 5 (7) Sequence Number: - Start / End Page: 4242 - 4254 Identifier: Other: 2155-5435
CoNE: /journals/resource/2155-5435