First Principles Analysis of H2O Adsorption on the (110) Surfaces of SnO2, TiO2 and Their Solid Solutions
Both associative and dissociative H2O adsorption on SnO2(110), TiO2(110), and Ti-enriched Sn1-xTixO2(110) surfaces have been investigated at low (1/12 monolayer (ML)) and high coverage (1 ML) by density functional theory calculations using the Gaussian and plane waves formalism. The use of a large supercell allowed the simulation at low symmetry levels. On SnO2(110), dissociative adsorption was favored at all coverages and was accompanied by stable associative H2O configurations. Increasing the...[Show more]
|Collections||ANU Research Publications|
|01_Hahn_First_Principles_Analysis_of_2012.pdf||558.41 kB||Adobe PDF||Request a copy|
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.