Correlation of crystal structures and electronic structures with visible light photocatalytic properties of NaBiO3
Correlation of crystal structures and electronic structures with visible light photocatalytic properties of NaBiO3
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NaBiO3晶体结构和电子结构与可见光光催化性能的相关性
DOI：
10.1016/j.cplett.2013.04.040
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发表时间：
2013-05-30
影响因子：
2.8
通讯作者：
Zhang, Jinfeng
中科院分区：
文献类型：
--
作者：
Liu, Jianjun;Chen, Shifu;Zhang, Jinfeng
用第一性原理方法研究了NaBiO3光催化剂的晶体结构、能带结构、态密度和化学键。结果表明，NaBiO_3的间接带隙约为2.20 eV。价带最大值和导带最小值的计算结果表明，NaBiO_3在可见光照射下对有机污染物具有很强的氧化还原能力，并能将水分解为氢。BiO6八面体的扭曲和较轻的载流子有效质量有利于电子和空穴对的分离和迁移，提高了光催化性能。(C)2013爱思唯尔B.V.保留所有权利。
The crystal structures, band structures, density of states and chemical bonding for NaBiO3 photocatalyst were performed using first principles method. The results indicated that NaBiO3 has an indirect band gap of about 2.20 eV. The calculated positions of valence bands maximum and conduction bands minimum show that NaBiO3 has strong oxidation and reduction ability to decompose organic contaminants and split water to hydrogen under visible light irradiation. The distortion of BiO6 octahedra and the lighter effective mass of carriers facilitate the separation and migration of electronic and hole pairs and improve photocatalytic performance. (C) 2013 Elsevier B.V. All rights reserved.