Ag<sub>3</sub>XO<sub>4</sub>（X = P，As，V）电子结构及光催化性质的第一性原理计算

引用本文: 李蛟, 陈忠. Ag₃XO₄（X = P，As，V）电子结构及光催化性质的第一性原理计算[J]. 物理化学学报, 2017, 33(5): 941-948. doi: 10.3866/PKU.WHXB201702085 shu

Citation: LI Jiao, CHEN Zhong. First-Principles Study on the Electronic and Photocatalytic Properties of Ag₃XO₄ (X = P, As, V)[J]. Acta Physico-Chimica Sinica, 2017, 33(5): 941-948. doi: 10.3866/PKU.WHXB201702085 shu

Ag₃XO₄（X = P，As，V）电子结构及光催化性质的第一性原理计算

李蛟 ^1,2, ,
陈忠 ^2,

1.
山东理工大学材料科学与工程学院, 山东淄博 255049;
2.
南洋理工大学材料科学与工程学院, 新加坡 639798
基金项目:
山东省高等学校科技发展计划（J15LA08）资助项目

摘要: 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）均为间接带隙半导体光催化材料，其中，Ag₃VO₄有用于分解水制氢研究的可能；上述计算结果与实验结果吻合。

关键词:

English

First-Principles Study on the Electronic and Photocatalytic Properties of Ag₃XO₄ (X = P, As, V)

LI Jiao ^1,2, ,
CHEN Zhong ^2,

1.
School of Materials Science and Engineering, Shandong University of Technology, Zibo 255049, Shandong Province, P. R. China;
2.
School of Materials Science and Engineering, Nanyang Technological University, Singapore 639798
Received Date: 05 December 2016
Revised Date: 22 January 2017
Available Online: 08 February 2017
Fund Project:
The project was supported by the College Technology Development Project of Shandong Province, China (J15LA08).

Abstract: In this study, the electronic structures and photocatalytic properties of Ag₃XO₄ (X = P, As, V) were investigated using the first principles based on the density functional theory. In comparison to Ag₃PO₄, Ag₃VO₄ shows better photocatalytic stability, mainly due to the enhanced Ag―O bonds and improved Ag ion stability, but poorer photocatalytic activity in the visible light region mainly due to the presence of d orbital character at the conduction band minimum (CBM) and lower valence band maximum (VBM) potentials (2.335 V, vs NHE). Ag₃AsO₄ shows photocatalytic activity superior to Ag₃PO₄, which may be attributed to the following reasons: (1) the highly dispersive band structure of the CBM resulting fromAg s-Ag s hybridization, (2) a smaller band gap of 1.91 eV, (3) the broader absorption range and higher absorption capacity of visible light. Moreover, our theoretical results demonstrate that though Ag₃XO₄ (X = P, As, V) species act as indirect band gap photocatalytic semiconductors, only Ag₃VO₄ is a potential candidate for the photocatalytic hydrogen generation from water. The calculated results mentioned above are in good agreement with experimental results.

Key words:

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Ag₃XO₄（X = P，As，V）电子结构及光催化性质的第一性原理计算

English

First-Principles Study on the Electronic and Photocatalytic Properties of Ag₃XO₄ (X = P, As, V)

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中国化学会秘书处

Ag3XO4（X = P，As，V）电子结构及光催化性质的第一性原理计算

English

First-Principles Study on the Electronic and Photocatalytic Properties of Ag3XO4 (X = P, As, V)

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

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CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

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)

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