Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9594614 | Surface Science | 2005 | 9 Pages |
Abstract
A theoretical study of the interaction of S, SH, and H2S with Ag(1 0 0) has been carried out using ab initio configuration interaction (CI) theory. The adsorbate-surface system is described by an embedded cluster model. It is found that S adsorption at the fourfold hollow site is the most stable with an adsorption energy of 77.2 kcal molâ1. For SH adsorption, atop, bridge and hollow sites have nearly identical adsorption energies, 43.1 kcal molâ1, 42.9 kcal molâ1 and 42.7 kcal molâ1, respectively, but very different equilibrium geometries. Adsorption energies of H2S on Ag(1 0 0) range from 3.2 kcal molâ1 to 4.8 kcal molâ1, with the atop site favored by 1.4 kcal molâ1. Dissociation of H2S to desorbed H2 and adsorbed S is predicted to be exothermic by 32.6 kcal molâ1.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Changyong Qin, Jerry L. Whitten,