{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Zhang R"],"funding":["Jiangsu Agricultural Science and Technology Innovation Fund","Nanjing Forestry University"],"pagination":["20161-20168"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9065543"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["9(35)"],"pubmed_abstract":["GdBaCo<sub>2</sub>O<sub>5+<i>δ</i></sub> (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<sub>0.8</sub>Ca<sub>0.2</sub>BaCo<sub>2</sub>O<sub>5+<i>δ</i></sub> show the best efficiency in the photocatalytic degradation of congo red (C<sub>32</sub>H<sub>22</sub>N<sub>6</sub>Na<sub>2</sub>O<sub>6</sub>S<sub>2</sub>). The presented Ca-dop"],"journal":["RSC advances"],"pubmed_title":["Density functional theory (DFT) investigation on the structure and photocatalysis properties of double-perovskite Gd<sub>1-<i>x</i></sub> Ca <sub><i>x</i></sub> BaCo<sub>2</sub>O<sub>5+<i>δ</i></sub> (0 ≤ <i>x</i> ≤ 0.4)."],"pmcid":["PMC9065543"],"funding_grant_id":["163101127","CX (18) 3049"],"pubmed_authors":["Xiang B","Xu L","Xia L","Lu C","Zhang R"],"additional_accession":[]},"is_claimable":false,"name":"Density functional theory (DFT) investigation on the structure and photocatalysis properties of double-perovskite Gd<sub>1-<i>x</i></sub> Ca <sub><i>x</i></sub> BaCo<sub>2</sub>O<sub>5+<i>δ</i></sub> (0 ≤ <i>x</i> ≤ 0.4).","description":"GdBaCo<sub>2</sub>O<sub>5+<i>δ</i></sub> (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<sub>0.8</sub>Ca<sub>0.2</sub>BaCo<sub>2</sub>O<sub>5+<i>δ</i></sub> show the best efficiency in the photocatalytic degradation of congo red (C<sub>32</sub>H<sub>22</sub>N<sub>6</sub>Na<sub>2</sub>O<sub>6</sub>S<sub>2</sub>). The presented Ca-dop","dates":{"release":"2019-01-01T00:00:00Z","publication":"2019 Jun","modification":"2025-06-01T12:02:51.837Z","creation":"2025-06-01T12:02:51.837Z"},"accession":"S-EPMC9065543","cross_references":{"pubmed":["35514711"],"doi":["10.1039/c9ra02820j"]}}