Issue 15, 2016

Effects of Mo/W codoping on the visible-light photocatalytic activity of monoclinic BiVO4 within the GGA + U framework

Abstract

The formation energy, electronic properties, and photocatalytic activity of Mo, W mono-doped and Mo/W codoped BiVO4 were investigated using density functional theory plus U calculations (DFT + U). The calculated formation energies show that both Mo and W atoms prefer to substitute V atoms under the oxygen-rich condition, in agreement with previous experimental results. Mo or W atom doping on the V site can form continuum states above the conduction band edge of BiVO4, which is advantageous for the photochemical catalysis response. Moreover, we found that the W doped BiVO4 has a smaller band gap than the Mo doped one, and the effect of Mo and W doping on the electronic structure of BiVO4 is different. Mo/W/Mo and W/Mo/W co-doped BiVO4 have smaller formation energies and smaller band gaps than the other doping case, which may enhance the optical absorption. Thus, Mo/W/Mo and W/Mo/W co-doped BiVO4 is particularly suitable for visible-light photocatalysis.

Graphical abstract: Effects of Mo/W codoping on the visible-light photocatalytic activity of monoclinic BiVO4 within the GGA + U framework

Supplementary files

Article information

Article type
Paper
Submitted
29 Oct 2015
Accepted
22 Jan 2016
First published
26 Jan 2016

RSC Adv., 2016,6, 12290-12297

Author version available

Effects of Mo/W codoping on the visible-light photocatalytic activity of monoclinic BiVO4 within the GGA + U framework

J. Zhang, M. Deng, F. Ren, Y. Wu and Y. Wang, RSC Adv., 2016, 6, 12290 DOI: 10.1039/C5RA22659G

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