Density functional theory (DFT) investigation on the structure and photocatalysis properties of double-perovskite Gd1-xCaxBaCo2O5+delta (0 <= x <= 0.4)

文献类型： 外文期刊

第一作者： Zhang, Rong

作者： Zhang, Rong;Xu, Lei;Xia, Liru;Xiang, Bo;Zhang, Rong;Xu, Lei;Xia, Liru;Lu, Chunhua

作者机构：

期刊名称：RSC ADVANCES （ 影响因子：3.361； 五年影响因子：3.39 ）

ISSN： 2046-2069

年卷期： 2019 年 9 卷 35 期

页码：

收录情况： SCI

摘要： GdBaCo2O5+delta (GCBC) has been widely used in various applications because of its unique structural characteristics. However, calcium-doped GCBC materials have not been comprehensively studied in terms of their structure and catalytic properties. Based on the first-principles density functional theory, the structure and electronic density of states were revealed by experiments and simulations. Ca-doping has a great influence on the materials' crystal structure, optical absorption, and catalytic performance. Furthermore, Gd0.8Ca0.2BaCo2O5+delta show the best efficiency in the photocatalytic degradation of congo red (C32H22N6Na2O6S2). The presented Ca-doping method affects the overall band structure, electron cloud distribution, and electronic density of states to strengthen the charge-transfer between O-2p and Co-3d orbitals, and Co may be an active site. Our results provide a deep and systematic study on Gd1-xCaxBaCo2O5+delta based on theoretical calculations and experiments, including analysis of crystal structure, electron distribution, and catalytic performance.

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