New insights and reaction mechanisms on ZrO2 (110) surface enhanced catalytic hydrolysis of CFC-12: a density functional theory study - Zheng, Dalong; Song, Xin (Journal of molecular modeling, 2024)
Keywords: 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