Density Functional Theory study of dissociative adsorption of sulfur compounds on Au(111)

P. N. ABUFAGER, P. G. LUSTEMBERG, M. L. MARTIARENA, C. CRESPOS, A. E. MARTÍNEZ AND H. F. BUSNENGO

Santiago de Chile

Workshop; Latin American School in Computational Material Science; 2009

      Adsorption of S compounds on metal surfaces is of great   interest due to several  reasons: i) alkanethiols are the prototype components of supramolecular systems using self-assembled            monolayers for surface functionalization and for the preparation  of              monolayer protected nanoparticles, ii) sulfur-containing molecules (e.g. SH2) are  common impurities in fuels and oil-derived compounds used in the industry, that produce  catalysts poisoning, etc. Density functional theory is used to investigate dissociative adsorption of   H2S and HSCH3 on Au(111) at low coverages. The energetically most favorable reaction   pathways for H-S bond cleavage are investigated using the Nudged Elastic Band (NEB) method . To evaluate substrate effects, for H2S we also consider adsorption on Cu(111). In the light of  the comparison of results for H2S and HSCH3, the effect of the -CH3 group in the S-H bond cleavage process is analyzed.