Theoretical study of high photocatalytic performance of Ag3PO4
Theoretical study of high photocatalytic performance of Ag3PO4
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DOI：
10.1103/physrevb.83.035202
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发表时间：
2011-01
影响因子：
3.7
通讯作者：
N. Umezawa;S. Ouyang;Jinhua Ye
中科院分区：
文献类型：
--
作者：
N. Umezawa;S. Ouyang;Jinhua Ye
最近发现的一种优秀的光催化剂，氧化银，促使我们澄清其高性能的起源。我们使用基于密度泛函理论的计算进行了全面的研究，发现具有强P-O键的PO四面体单元的形成削弱了Ag-O键的共价性质，抑制了Ag和O的杂化。这将该特征从导带最小值（CBM）中排除，留下高度分散的Ag-Aghybrid带。CBM的离域电荷分布导致小的电子有效质量，这有利于载流子向表面的转移。
The recent discovery of an excellent photocatalyst, AgPO, 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 POtetrahedral units with strong P-O bonds weakens the covalent nature of Ag-O bonds, inhibiting hybridization of Agand O. This excludes thecharacter from the conduction-band minimum (CBM), leaving highly dispersive Ag-Aghybrid 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.