STRUCTURAL AND BAND GAP EFFECTS IN Mo DOPED BiVO 4 PHOTOCATALYST: DFT CALCULATION
Effect of Mo doping into BiVO 4 structure showed by XRD pattern and DOS calculated by Density Functional Theory (DFT).
It has been shown that 2% and 4% Mo incorporation into BiVO 4 structure can change monoclinic BiVO 4 to a tetragonal
scheelite structure. DOS calculation showed that Mo Doping had not changed the band gap in optimized structures. However,
the Fermi level has been shifted to the conduction band which contributes more electrons that can be occupied in the
conduction band which results in increased photocatalytic performance of BiVO 4
1. H. S. Han, S. Shin, D. H. Kim, I. J. Park, J. S. Kim, P.-S. Huang, J.-K. Lee, I. S. Cho, X. Zheng, Energy Envrion. Sci.,
11, 1299 (2018).
2. J. H. Kim, J.-W. Jang, Y. H. Jo, F. F. Abdi, Y. H. Lee, R. van de Krol, J. S. Lee, Nat. Commun., 7, 13380 (2016).
3. Kudo, K. Ueda, H. Kato, I. Mikami, Catal. Lett., 53, 229 (1998).
4. Pihosh Y., Turkevych I., Mawatari K., Uemura J., Kazoe Y., Kosar S., Makita K., Sugaya T., Matsui T., Fujita D., Tosa
M., Kondo M., Kitamori T., Sci. Rep., 5, 11141 (2015).
5. Iwase, S. Nozawa, Adachi S., Kudo A., Photochem J.. Photobiol., A, 353, 284-291 (2018).
6. Pan Z., Röhr J. A., Ye Z., Fishman Z. S., Zhu Q., Shen X., Hu S., Sustainable Energy Fuels, 3, 850-864 (2019).
7. Lee D. K., Lee D., Lumley M. A., Choi K.-S., Chem. Soc. Rev., 48, 2126-2157 (2019).
8. Pattengale B., Ludwig J., Huang J., Phys J.. Chem. C, 120, 1421-1427 (2016).
9. Zhao Z.,. Dai H, Deng J., Liu Y., Tong Ch., Chinese Journal of Catalysis, 34 1617-1626 (2013).
10. Shang M., Wang W., Ren J., Sun S., Zhang L., Cryst. Eng. Comm., 12, 1754–1758 (2010).
11. Lamers M., Li W., Favaro M., Starr D. E., Friedrich D., Lardhi Sh., Cavallo L., Harb M., Krol R., H L.. Wong, Abdi F.
F., Chem. Mater., 30, 8630 (2018).
12. Guo M., Wang Y., He Q., Wang W., Wang W., Fu and Z. Wang H., RSC Adv., 5, 58633 (2015).
13. Nguyen V. H., Bui Q. T. P., Vo D-V. N., Lim K. T., Bach L. G., Do S. T., Nguyen T. V., Doan V.-D., Nguyen T.-D.,
Nguyen T. D., Materials, 12, 2681 (2019).
14. Rohloff M., Scheu Ch., Anke B., Zhang S., Gernert U., Lercha M., Fischer A.. Sustainable Energy Fuels, 1, 1830
(2017).
15. Talasila G., Sachdev S., Srivastva U., Saxena D., Ramakumar S.S.V.. Energy Reports 6, 1963–1972 (2020).
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