Adsorption and decomposition of H2S on Pd(1Â 1Â 1) surface: a first-principles study

Gradient-corrected density functional theory was used to investigate the adsorption of H2S on Pd(1 1 1) surface. Molecular adsorption was found to be stable with H2S binding preferentially at top sites. In addition, the adsorption of other S moieties (SH and S) was investigated. SH and S were found to be preferentially bind at the bridge and fcc sites, respectively. The reaction pathways and energy profiles for H2S decomposition giving rise to adsorbed S and H were determined. Both H2S(ad) → SH(ad) + H(ad) and SH(ad) → S(ad) + H(ad) reactions were found to have low barriers and high exothermicities. This reveals that the decomposition of H2S on Pd(1 1 1) surface is a facile process.