期刊
JOURNAL OF APPLIED PHYSICS
卷 114, 期 13, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4821429
关键词
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资金
- National Renewable Energy Sub-contract [XEJ-9-99042-01]
A new material CuBiW2O8 is reported here which is suitable for photocatalysts for solar-to-hydrogen generation by splitting water through photoelectrochemical approach. By density functional theory total energy calculations along with extensive mineral database search of relevant oxides, the crystal structures of CuBiW2O8 has been determined, which agrees well with the experimental result. We have analyzed the thermodynamical stability of this material. Its stability was found to be comparable to other well-known oxides, such as CuWO4. The band structure calculation reveals that it has a suitable band gap. In addition to this, density of states and optical absorption calculations show favorable features of a photocatalyst. (C) 2013 AIP Publishing LLC.
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