Theoretical study of high photocatalytic performance of Ag 3PO4

Tipo de material: Texto

TextoSeries ; Physical Review B - Condensed Matter and Materials Physics, 83(3), p.035202, 2011Trabajos contenidos:

Umezawa, N
Shuxin, O
Ye, J

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Resumen: 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.

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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.

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