H2S dissociation on the Fe(100) surface:: An ab initio molecular dynamics study

The adsorption of H2S on Fe(100) is examined using ab initio molecular dynamics at 298 and 1808 K. Dissociation of H2S occurs at both temperatures simulated, to leave adsorbed S and two H atoms. The dissociation occurs via a two step process and the mechanism is found to be different depending on the temperature of the reaction. At 1808 K, diffusion of the dissociated H atoms into the subsurface region is also observed. (c) 2008 Elsevier B.V. All rights reserved.