Theoretical study of high photocatalytic performance of Ag3PO4

被引：176

作者：

Umezawa, Naoto ^{[1
,2
]}

Shuxin, Ouyang ^{[1
,2
]}

Ye, Jinhua ^{[1
,2
,3
]}

机构：

[1] Natl Inst Mat Sci, Photocatalyt Mat Ctr, Tsukuba, Ibaraki 3050047, Japan

[2] Natl Inst Mat Sci, ICNSEE, Tsukuba, Ibaraki 3050047, Japan

[3] Natl Inst Mat Sci, Int Ctr Mat Nanoarchitecton MANA, Tsukuba, Ibaraki 3050044, Japan

来源：

PHYSICAL REVIEW B | 2011年 / 83卷 / 03期

基金：

日本学术振兴会;

关键词：

VISIBLE-LIGHT IRRADIATION; ELECTRONIC-STRUCTURE; X-RAY; WATER; SEMICONDUCTOR; TIO2; CONFIGURATION; SYSTEMS; AGNBO3;

D O I：

10.1103/PhysRevB.83.035202

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The recent discovery of an excellent photocatalyst, Ag3PO4, 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.

引用

页数：8

共 32 条

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