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Theoretical study of high photocatalytic performance of Ag3PO4
Abstract
The recent discovery of an excellent photocatalyst, Ag${}_{3}$PO${}_{4}$, motivated us to clarify the origin of its high performance. Our comprehensive study using density-functional-theory-based calculations has revealed that the formation of PO${}_{4}$ tetrahedral units with strong P-O bonds weakens the covalent nature of Ag-O bonds, inhibiting hybridization of Ag $d$ and O $p$. This excludes the $d$ character from the conduction-band minimum (CBM), leaving highly dispersive Ag $s$-Ag $s$ hybrid bands. The delocalized charge distribution of the CBM results in a small effective mass of the electron, which is advantageous for the carrier transfer to surface.
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Cites
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Photocatalysis on TiO2 Surfaces: Principles, Mechanisms, and Selected Results
Linsebigler, A. L., Lu, G., & Yates, J. T. (1995) · Chemical Reviews · doi:10.1021/cr00035a013 · Cited by 11,575
Cited by
Zhang, J., Zhou, P., Liu, J., & Yu, J. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c4cp02201g · Cited by 1,359
Zhang, H., Huang, H., Ming, H., Li, H., Zhang, L., Liu, Y., & Kang, Z. (2012) · Journal of Materials Chemistry · doi:10.1039/c2jm30703k · Cited by 729
Ma, X., Wu, X., Wang, H., & Wang, Y. (2018) · Journal of Materials Chemistry A · doi:10.1039/c7ta10015a · Cited by 537
Efficient visible driven photocatalyst, silver phosphate: performance, understanding and perspective
Martin, D. J., Liu, G., Moniz, S. J. A., Bi, Y., Beale, A. M., Ye, J., & Tang, J. (2015) · Chemical Society Reviews · doi:10.1039/c5cs00380f · Cited by 477
Self-citationThe AFLOW standard for high-throughput materials science calculations
Calderon, C. E., Plata, J. J., Toher, C., Oses, C., Levy, O., Fornari, M., Natan, A., Mehl, M. J., Hart, G., Buongiorno Nardelli, M., et al. (2015) · Computational Materials Science · doi:10.1016/j.commatsci.2015.07.019 · Cited by 424
Metadata
- Authors
- Umezawa, N., Shuxin, O., & Ye, J.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2011-01-13
- Volume
- 83
- Issue
- 3
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2003893986
- Cited by
- 205
- References
- 2
- FWCI
- 8.28
- Type
- journal article
- Language
- en
- Open access
- closed
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