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

Overview

Journal Materials (Basel)

Publisher MDPI

Date 2019 Mar 13

PMID 30857340

Citations 5

Authors

Peng Gao

Libin Yang

Songtao Xiao

Lingyu Wang

Wei Guo

Jinghao Lu

Affiliations

Soon will be listed here.

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.

Citing Articles

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