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GdBaCo 2 O 5+ 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, Gd 0.8 Ca 0.2 BaCo 2 O 5+ δ  show the best efficiency in the photocatalytic degradation of congo red (C 32 H 22 N 6 Na 2 O 6 S 2 ). 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 Gd 1- x  Ca  x  BaCo 2 O 5+ δ  based on theoretical calculations and experiments, including analysis of crystal structure, electron distribution, and catalytic performance.

rsc advances

Density functional theory (DFT) investigation on the structure and photocatalysis properties of double-perovskite Gd1−xCaxBaCo2O5+δ (0 ≤ x ≤ 0.4)