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Effect of Ru, Rh, Mo, and Pd Adsorption on the Electronic and Optical Properties of Anatase TiO(2)(101): A DFT Investigation

Adsorbed metal atoms and metal doping onto TiO(2) can effectively enhance the optical and photocatalytic activity of photocatalytic efficiency of titanium dioxide (TiO(2)), favoring the extension of its optical absorption spectrum and the efficiency of hydrogen generation. To investigate the possibl...

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Detalles Bibliográficos
Autores principales: Gao, Peng, Yang, Libin, Xiao, Songtao, Wang, Lingyu, Guo, Wei, Lu, Jinghao
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6427314/
https://www.ncbi.nlm.nih.gov/pubmed/30857340
http://dx.doi.org/10.3390/ma12050814
Descripción
Sumario:Adsorbed metal atoms and metal doping onto TiO(2) can effectively enhance the optical and photocatalytic activity of photocatalytic efficiency of titanium dioxide (TiO(2)), 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 TiO(2)(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 TiO(2), 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.