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Defect-Driven Restructuring of TiO2 Surface and Modified Reactivity Toward Deposited Gold Atoms

Department of Physics, Baylor University, Waco, TX 76798, USA
Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, Troy, NY 12180, USA
Center of Nanophase Materials Sciences, Oak Ridge National Laboratory, TN 37831, USA
Department of Physics and Astronomy, Louisiana State University, Baton Rouge, LA 70803, USA
Author to whom correspondence should be addressed.
Catalysts 2013, 3(1), 276-287;
Received: 11 January 2013 / Revised: 17 February 2013 / Accepted: 19 February 2013 / Published: 8 March 2013
(This article belongs to the Special Issue New Trends in Gold Catalysts)
PDF [1868 KB, uploaded 8 March 2013]


A partially reduced TiO2 surface exhibits increasingly complex nature when forming various defects, whose stoichiometry, structure and properties are markedly different from those of bulk TiO2. Using scanning tunneling microscopy and density functional theory, we investigate different types of surface defects formed by Ti interstitials on TiO2 (110) and their reactivity toward deposited gold atoms. Sub-stoichiometric strands greatly enhance bonding of Au by transferring the excess charges from the reduced Ti3+ onto the strands. Thus the sub-stoichiometric strands behave as strong electron donor sites toward reactants. On the contrary, fully stoichiometric nanoclusters provide increased Au bonding through its 1-coordinated oxygen, which acts as a strong electron acceptor site. Specific interactions between Au and defects as well as the implication of electron donor/acceptor complexes for catalytic reactions are discussed. View Full-Text
Keywords: TiO2; gold nanoclusters; STM; DFT TiO2; gold nanoclusters; STM; DFT

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Park, K.; Meunier, V.; Pan, M.; Plummer, W. Defect-Driven Restructuring of TiO2 Surface and Modified Reactivity Toward Deposited Gold Atoms. Catalysts 2013, 3, 276-287.

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