期刊
RSC ADVANCES
卷 9, 期 35, 页码 20161-20168出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c9ra02820j
关键词
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资金
- Jiangsu Agriculture Science and Technology Innovation Fund (JASTIF) [CX (18) 3049]
- Scientific Research Start-up Funds of Nanjing Forestry University [163101127]
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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