Density functional theory (DFT) investigation on the structure and photocatalysis properties of double-perovskite Gd1−xCaxBaCo2O5+δ (0 ≤ x ≤ 0.4)
| Autor: | R. Zhang, Bo Xiang, Liru Xia, Lei Xu, Chunhua Lu |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Materials science
biology General Chemical Engineering Active site 02 engineering and technology General Chemistry Crystal structure 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Catalysis Atomic orbital Chemical physics biology.protein Photocatalysis Density functional theory 0210 nano-technology Electronic band structure Absorption (electromagnetic radiation) |
| Zdroj: | RSC Advances. 9:20161-20168 |
| ISSN: | 2046-2069 |
| Popis: | GdBaCo2O5+δ (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+δ 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+δ based on theoretical calculations and experiments, including analysis of crystal structure, electron distribution, and catalytic performance. |
| Databáze: | OpenAIRE |
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