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…
Abstract. The effect of Zn addition on the Pd turnover rate (TOR) for the water–gas shift (WGS) reaction was studied on 2 wt% Pd on alumina with Zn content varying from 0 to 19% Zn by weight. Over 85% of the Zn reacted with alumina to form zinc aluminate with a fraction reacting with Pd. The average Pd– Zn coordination number as measured by extended X-ray absorption fine structure (EXAF…