Ag3XO4 (X = P, As, V)电子结构及光催化性质的第一性原理计算 = First-principles study on the electronic and photocatalytic properties of Ag3XO4 (X = P, As, V)
基于密度泛函理论的第一性原理对Ag3XO4 (X = P, As, V)电子结构及光催化性质进行了对比研究。与Ag3PO4相比,Ag3VO4较好的光催化稳定性主要源于其结构中Ag―O间较强的作用力增加了对Ag+的控制,而 Ag3VO4弱的光催化活性与其导带底中存在 d 轨道成份以及较低的价带边势(2.335 V, vs NHE)有关;对Ag3AsO4而言,其优于Ag3PO4光催化活性的原因基于三个方面:(1) 由高分散Ag s-Ag s杂化轨道构成的导带底能带;(2) 窄的带隙(1.91 eV);(3) 宽的可见光响应范围以及高的光吸收系数。此外,Ag3XO4 (X = P, As, V)均为...
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Main Authors: | 李蛟 Li Jiao, 陈忠 Chen Zhong |
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Other Authors: | School of Materials Science & Engineering |
Format: | Article |
Language: | English |
Published: |
2018
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Subjects: | |
Online Access: | https://hdl.handle.net/10356/89098 http://hdl.handle.net/10220/47130 http://www.whxb.pku.edu.cn/EN/10.3866/PKU.WHXB201702085 |
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Institution: | Nanyang Technological University |
Language: | English |
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