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First-principles investigation of the electronic properties of the Bi2O4(101)/BiVO4(010) heterojunction towards more efficient solar water splitting

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Abstract

First-principles calculations based on density functional theory were carried out to explore the geometric structure, light absorption, charge separation, over-potential and stability of Bi2O4 (101)/BiVO4 (010) heterojunction. The results show that the formed heterojunction can improve visible light utilization and promote transfer of photo-generated holes from BiVO4 to Bi2O4. Furthermore, the Bi5+ site in the Bi2O4(101) surface is energetically more favorable as the photoanode for the oxygen evolution reaction (OER) than the Bi3+ sites in Bi2O4(101) and BiVO4(010). At the same time, it is also found that the Bi5+ in Bi2O4(101) are more stable than the Bi3+ due to the lower surface energy and stronger bond energy with neighbors. Therefore, forming the Bi2O4/BiVO4 heterojunction can effectively improve the activity and stability of BiVO4 for water splitting reactions.

Graphical abstract: First-principles investigation of the electronic properties of the Bi2O4(101)/BiVO4(010) heterojunction towards more efficient solar water splitting

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Article information


Submitted
28 Nov 2019
Accepted
05 Jan 2020
First published
06 Jan 2020

Phys. Chem. Chem. Phys., 2020, Advance Article
Article type
Paper

First-principles investigation of the electronic properties of the Bi2O4(101)/BiVO4(010) heterojunction towards more efficient solar water splitting

X. Cao, X. Zhao, J. Hu and Z. Chen, Phys. Chem. Chem. Phys., 2020, Advance Article , DOI: 10.1039/C9CP06443E

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