TY  - BOOK
AU  - Umezawa,N.
AU  - Shuxin,O.
AU  - Ye,J.
TI  - Theoretical study of high photocatalytic performance of Ag 3PO4
KW  - SOLAR ENERGY
N2  - The recent discovery of an excellent photocatalyst, Ag3PO 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 PO4 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. © 2011 American Physical Society
UR  - https://drive.google.com/file/d/1SkFsOxaEV3HdEVk0OKB0AVeB5N4OKEPa/view?usp=drivesdk
ER  -