Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 115, Issue 17, Pages 4476-4481Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp111826y
Keywords
-
Funding
- Russian Foundation for Basic Research [11-01-00920, 09-08-92006]
Ask authors/readers for more resources
Quantum chemical calculations were carried out to study the reaction of Al atom in the ground electronic state with H2O molecule. Examination of the potential energy surface revealed that the Al + H2O -> AlO + H-2 reaction must be treated as a complex process involving two steps: Al + H2O -> AlOH + H and AlOH + H -> AlO + H-2. Activation barriers for these elementary reaction channels were calculated at B3LYP/6-311+G(3df,2p), CBS-QB3, and G3 levels of theory, and appropriate rate constants were estimated by using a canonical variational theory. Theoretical analysis exhibited that the rate constant for the Al + H2O products reacron measured by McClean et al. must be associated with the Al + H2O -> AlOH + H reaction path only. The process of direct HAlOH formation was found to be negligible at a pressure smaller than 100 atm.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available