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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Origin of Photocatalytic Activation of Silver Orthophosphate from First-Principles
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Origin of Photocatalytic Activation of Silver Orthophosphate from First-Principles

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First-principles density functional theory incorporating the LDA + U formalism has been used to investigate the origin of photocatalytic activation of Ag3PO4. The approach provides an improved band gap and the position of the valence band if both U_p and U_d are used. Through examining the energy band structure and density of states, we can understand why Ag3PO4 is a promising photocatalyst for oxidizing water as well as degrading organic contaminants. The results show that Ag3PO4 has a large dispersion of conduction band and the inductive effect of PO43~, which help the separation of electron—hole pairs. It is demonstrated theoretically that Ag vacancies in Ag3PO4 with high concentration have a significant effect on the separation of electron—hole pairs and optical absorbance in the visible-light region. These findings present a reasonable explanation of recent experimental results.

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