NDLI: Mechanism of enhancing visible-light photocatalytic activity of BiVO<sub>4</sub>via hybridization of graphene based on a first-principles study

Content Provider	Royal Society of Chemistry (RSC)
Author	Chen, Yuxuan Ma, Xinguo Li, Di Wang, Huihu Huang, Chuyun
Copyright Year	2017
Abstract	The interface properties of the hybrid graphene/BiVO4(001) heterojunction were investigated by first-principle calculations incorporating semiempirical dispersion-correction schemes to correctly describe van der Waals interactions. The results indicate that graphene and BiVO4 are in contact and form a stable heterojunction. After equilibration of the graphene/BiVO4 interface, their energy levels are adjusted with the shift of their Fermi levels based on calculated work functions. In addition, electrons in the upper valence band of BiVO4 can be excited to the conduction band under irradiation, and then arrive at the C pz orbital of graphene, in which the electrons cannot migrate back to BiVO4 and thus are trapped in graphene. Thus, substantial holes are accumulated in the BiVO4(001) surface, facilitating the separation of photogenerated e−/h+ pairs. The calculated charge density difference unravels that the charge redistribution drives the interlayer charge transfer from graphene to the BiVO4(001) surface. It is identified that the hybridization between the two components induces an increase of optical absorption of BiVO4 in the visible-light region. A deep understanding of the microcosmic mechanisms of interface interaction and charge transfer in this system would be helpful for fabricating BiVO4-based heterojunction photocatalysts.
Starting Page	4395
Ending Page	4401
Page Count	7
File Format	HTM / HTML PDF
ISSN	20462069
Volume Number	7
Issue Number	8
Journal	RSC Advances
DOI	10.1039/c6ra25721f
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Fermi Graphene Valence and conduction bands Van der Waals force Heterojunction
Content Type	Text
Resource Type	Article
Subject	Chemistry Chemical Engineering

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