Theoretical investigation of water exchange on the nanometer-sized polyoxocation AlO4Al12(OH)24(H2O)12(7+) (Keggin-Al13) in aqueous solution.
Reaction pathways, solvent effects and reaction parameters have been investigated for the water exchange on Keggin-Al13 in the aqueous solution by performing supermolecule density functional theory calculations. The calculated results suggest a dissociative (D) mechanism for water exchange on Keggin-Al13 in the aqueous solution and indicate that both the explicit solvent effect and bulk solvent effect have obvious influence on the energy barriers.
Qian
Zhaosheng
Z
School of Chemistry and Chemical Engineering, State Key Laboratory of Coordination Chemistry of China, Nanjing University, Nanjing 210093, China.
Feng
Hui
H
Yang
Wenjing
W
Bi
Shuping
S
D017607:Aluminum Compounds / Q000737:chemistry*; D000536:Aluminum Hydroxide / Q000737:chemistry; D003198:Computer Simulation; D008956:Models, Chemical; D008958:Models, Molecular; D012996:Solutions; D014867:Water / Q000737:chemistry*
D017607:Aluminum Compounds; D012996:Solutions; D014867:Water; D000536:Aluminum Hydroxide