New insights and reaction mechanisms on ZrO2 (110) surface enhanced catalytic hydrolysis of CFC-12: a density functional theory study

• Published in: Journal of molecular modeling Vol. 30; no. 7; p. 204
• Main Authors: Zheng, Dalong, Song, Xin
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.07.2024; Springer Nature B.V
• Subjects: Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Chlorofluorocarbons; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Configurations; Dechlorination; defluoridation; Defluorination; Density functional theory; energy; geometry; Greenhouse gases; Hydrolysis; Molecular Medicine; Original Paper; Ozonosphere; Reaction mechanisms; Theoretical and Computational Chemistry; Transit; Zirconium dioxide; Zirconia; Reaction mechanism; Density functional theory; Chlorofluorocarbons; Catalytic hydrolysis

Context Freon, a greenhouse gas that contributes to the depletion of the ozone layer, has been the subject of investigation in this study. The catalytic hydrolysis enhancement of CFC-12 by ZrO 2 was examined using a density functional theory approach. A detailed reaction mechanism and a new reaction...