biostudies-literatureZhang RJiangsu Agricultural Science and Technology Innovation FundNanjing Forestry University20161-20168https://www.ebi.ac.uk/biostudies/studies/S-EPMC9065543biostudies-literatureUnknown9(35)GdBaCo₂O_5+<i>δ</i> (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_0.8Ca_0.2BaCo₂O_5+<i>δ</i> show the best efficiency in the photocatalytic degradation of congo red (C₃₂H₂₂N₆Na₂O₆S₂). The presented Ca-dopRSC advancesDensity functional theory (DFT) investigation on the structure and photocatalysis properties of double-perovskite Gd_1-<i>x</i> Ca _<i>x</i> BaCo₂O_5+<i>δ</i> (0 ≤ <i>x</i> ≤ 0.4).PMC9065543163101127CX (18) 3049Xiang BXu LXia LLu CZhang RfalseDensity functional theory (DFT) investigation on the structure and photocatalysis properties of double-perovskite Gd_1-<i>x</i> Ca _<i>x</i> BaCo₂O_5+<i>δ</i> (0 ≤ <i>x</i> ≤ 0.4).GdBaCo₂O_5+<i>δ</i> (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_0.8Ca_0.2BaCo₂O_5+<i>δ</i> show the best efficiency in the photocatalytic degradation of congo red (C₃₂H₂₂N₆Na₂O₆S₂). The presented Ca-dop2019-01-01T00:00:00Z2019 Jun2025-06-01T12:02:51.837Z2025-06-01T12:02:51.837ZS-EPMC90655433551471110.1039/c9ra02820j