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Catalysts 2019, 9(2), 198;

First-Principles Study of Optoelectronic Properties of the Noble Metal (Ag and Pd) Doped BiOX (X = F, Cl, Br, and I) Photocatalytic System

National Center for International Research on Green Optoelectronics, South China Academy of Advanced Optoelectronics, South China Normal University, Guangzhou 510006, China
Shenzhen Guohua Optoelectronics Tech. Co. Ltd., Shenzhen 518110, China
Siyuan Laboratory, Guangzhou Key Laboratory of Vacuum Coating Technologies and New Energy Materials, Department of Physics, Jinan University, Guangzhou 510632, China
Shenyang Institute of Automation, Guangzhou, Chinese Academy of Sciences, Guangzhou 511458, China
Department of Chemistry and Biochemistry, North Dakota State University, Fargo, ND 58108, USA
Department of Physics, South China University of Technology, Guangzhou 510640, China
Authors to whom correspondence should be addressed.
Received: 19 December 2018 / Revised: 30 January 2019 / Accepted: 31 January 2019 / Published: 21 February 2019
(This article belongs to the Special Issue DFT and Catalysis)
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To explore the photocatalytic performances and optoelectronic properties of pure and doped bismuth oxyhalides D-doped BiOX (D = Ag, Pd; X = F, Cl, Br, I) compounds, their atomic properties, electronic structures, and optical properties were systematically investigated using first-principles calculations. In previous experiments, the BiOX (X = Cl, Br) based system has been observed with enhanced visible light photocatalytic activity driven by the Ag dopant. Our calculations also show that the potential photocatalytic performance of Ag-doped BiOCl or BiOBr systems is enhanced greatly under visible light, compared with other Pd-doped BiOX (X = Cl, Br) compounds. Furthermore, it is intriguing to find that the Pd-doped BiOF compound has strong absorption over the infrared and visible light spectrum, which may offer an effective strategy for a promising full spectrum catalyst. Indicated by various Mulliken charge distributions and different impurity states in the gap when Ag or Pd was doped in the BiOX compounds, we notice that all D-doped BiOXs exhibit a p-type semiconductor, and all impurity levels originated from the D-4d state. The charge transfer, optoelectronic properties, and absorption coefficients for photocatalytic activities among D-doped BiOX photocatalysts caused by the electronegativity difference of halide elements and metal atoms will finally affect the photocatalytic activity of doped BiOX systems. Therefore, it is significant to understand the inside physical mechanism of the enhanced Ag/Pd-doped BiOX photocatalysts through density functional theory. View Full-Text
Keywords: photocatalytic performance; metal doping; electronic structure; optical absorption; first-principles photocatalytic performance; metal doping; electronic structure; optical absorption; first-principles

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Zhou, S.; Shi, T.; Chen, Z.; Kilin, D.S.; Shui, L.; Jin, M.; Yi, Z.; Yuan, M.; Li, N.; Yang, X.; Meng, Q.; Wang, X.; Zhou, G. First-Principles Study of Optoelectronic Properties of the Noble Metal (Ag and Pd) Doped BiOX (X = F, Cl, Br, and I) Photocatalytic System. Catalysts 2019, 9, 198.

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