Support effects in HDS catalysts: DFT analysis of thiolysis and hydrolysis en…

Abstract. We have carried out a theoretical investigation of the active phase–support interaction for HDS catalysts using density functional theory to calculate the thiolysis and hydrolysis reaction energies for the metal– support linkages. These metal–support linkages are represented by simplified cluster models with –SH or –OH terminations to represent the sulfide (active) and o…