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Materials 2019, 12(5), 814; https://doi.org/10.3390/ma12050814

Effect of Ru, Rh, Mo, and Pd Adsorption on the Electronic and Optical Properties of Anatase TiO2(101): A DFT Investigation

1
College of Chemical Engineering and Materials Science, Tianjin Key Laboratory of Brine Chemical Engineering and Resource Ecological Utilization, Tianjin University of Science and Technology, Tianjin 300457, China
2
Department of Radiochemistry, China Institute of Atomic Energy, Beijing 102413, China
*
Author to whom correspondence should be addressed.
Received: 4 December 2018 / Revised: 26 February 2019 / Accepted: 6 March 2019 / Published: 10 March 2019
(This article belongs to the Special Issue TiO2-based Nanostructures, Composites and Hybrid Photocatalysts)
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Abstract

Adsorbed metal atoms and metal doping onto TiO2 can effectively enhance the optical and photocatalytic activity of photocatalytic efficiency of titanium dioxide (TiO2), favoring the extension of its optical absorption spectrum and the efficiency of hydrogen generation. To investigate the possible mechanism causing potential improvement of photocatalytic activity, the electronic and optical properties of the anatase TiO2(101) plane with different adsorbed metal atom have been theoretically calculated through density functional theory (DFT) method. Adsorption of Pd and Ru atoms increases the delocalization of the density of states, with an impurity state near the Fermi level. Moreover, the investigated adsorbed metal atoms (Mo, Pd, Ru, Rh) narrow the band gap of anatase TiO2, thus enhancing the probability of photoactivation by visible light. The orbital hybridization of the d orbit from the adsorbed metal atom and the p orbit from the O of the defect site increases the Schottky barrier of the electronic structure. View Full-Text
Keywords: density functional theory (DFT); anatase TiO2; TiO2(101) plane; electronic structure; optical absorption; adsorption mechanism density functional theory (DFT); anatase TiO2; TiO2(101) plane; electronic structure; optical absorption; adsorption mechanism
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
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Gao, P.; Yang, L.; Xiao, S.; Wang, L.; Guo, W.; Lu, J. Effect of Ru, Rh, Mo, and Pd Adsorption on the Electronic and Optical Properties of Anatase TiO2(101): A DFT Investigation. Materials 2019, 12, 814.

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