期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 138, 期 -, 页码 462-473出版社
ELSEVIER
DOI: 10.1016/j.commatsci.2017.07.016
关键词
Solar energy conversion; Tetragonal ZrO2; Photocatalysis; DFT plus U method; Band alignment
资金
- Faculty of Science: University of Johannesburg, South Africa
- Centre for Nanomaterials and Science Research: Department of Applied Chemistry
- National Research Foundation [TTK14052167682]
- Global Excellence and Stature (GES) Doctoral Scholarship: University of Johannesburg South Africa
Semiconductor-based photocatalysis has received increasing attention in energy storage and environmental remediation process due to the abundant solar energy. For this purpose, heterostructures of ZrO2 coupled with BiVO4, Ag3PO4, SrTiO3 and WO3 monolayers are designed to examine their potential applications in hydrogen production and degradation of pollutants using density functional theory (DFT) + U method for the first time. The results revealed that the calculated band gaps of the heterostructures are reduced compared to the pure ZrO2, which favour redshift absorption. A type-I band alignment is attained for the BiVO4/ZrO2, Ag3PO4/ZrO2 and WO3/ZrO2 heterostructures. More importantly, a type-II staggered band alignment formed in the SrTiO3/ZrO2 heterostructure restrained the charge recombination rate of photoinduced charge carriers, as well as enhancing the photocatalytic activity. In particular, suitable band alignment of SrTiO3/ZrO2 with enough driving forces for charge carrier transfer show overall water splitting and degradation of pollutant in which SrTiO3 acted as charge separation centre. Furthermore, h(+), and radicals played a major role in the photocatalysis process of the SrTiO3/ZrO2 heterostructure. These results reveal that the ZrO2 acts as an oxidation site so that better access of electron acceptor to the interface is a significant factor that improves the photocatalytic activity of SrTiO3/ZrO2 heterostructure towards H-2 evolution. (C) 2017 Elsevier B.V. All rights reserved.
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