Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 16, Issue 26, Pages 13465-13476Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp01350f
Keywords
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Funding
- China by the National Natural Science Foundation of China [21171039, 21373048]
- Open Foundation of Key Laboratory for High-Energy Laser Science of China Academy of Engineering Physics [2012HCF05]
- Fund of Key Laboratory of Optoelectronic Materials Chemistry and Physics, Chinese Academy of Sciences [2008DP173016]
- USA by DoD Grant [W911NF-12-1-0083]
- FIPI grant of the University of Puerto Rico
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To explore the origin of the enhanced photocatalytic activity of Mo-doped monoclinic BiVO4, variations of the structures and the electronic properties, as well as the adsorption behavior of water on the (010) surface, introduced by the Mo dopant have been investigated by means of density functional theory computations. For the bulk phase, Mo atoms prefer to substitute the V atoms, which can effectively accelerate the separation of carriers. For the (010) surface, Mo atoms prefer to substitute the Bi atoms at the outermost layer. Mo doping on the surface can result in surface oxygen quasi-vacancies and enhance the exposure of surface Bi atoms, which is confirmed to improve the adsorption of water molecules. Our results demonstrate that the enhanced photocatalytic activity of Mo-doped monoclinic BiVO4 is derived from the facilitated separation of photoinduced carriers and introduced surface oxygen quasi-vacancies.
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