DPB Hydrogen Getters on Pd (110) Its Action and the Effect of Impurities

摘要

Density Functional Theory (DFT) is used to investigate the action of hydrogen getter 1,4-diphenyl-butadiyne, or DPB, on Pd(110) surface. We study reaction pathways and energetics of several relevant processes, including H(sub 2) adsorption, dissociation and migration on the metal surface, getter-metal interaction, and the energetics of H uptake by the getter. We also explore the effect of impurities like CO and CO(sub 2) on the action of the getter. Activation barriers for certain reactions are computed to shed light on the feasibility of such processes at room temperature.