Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 112, Issue 37, Pages 11616-11624Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp711763y
Keywords
-
Categories
Funding
- U.S. Department of Energy
- Office of Basic Energy Sciences
- Division of Chemical Sciences, Geosciences and Biosciences
- Russian Fund of Basic Research [08-03-00438-a]
Ask authors/readers for more resources
Mono- and bilayer adsorption of H2O molecules on TiO2 and SnO2 (110) surfaces has been investigated using static planewave density functional theory (PW DFT) simulations. Potential energies and structures were calculated for the associative, mixed, and dissociative adsorption states. The DOS of the bare and hydrated surfaces has been used for the analysis of the difference between the H2O interaction with TiO2 and SnO2 surfaces. The important role of the bridging oxygen in the H2O dissociation process is discussed. The influence of the second layer of H2O molecules on relaxation of the surface atoms was estimated.
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