A DFT-D investigation of the energetic and structural aspects of dehydrogenation of methanol on a bimetallic surface PtGe(110) exploring the germanium effect on the anti-poisoning of pt(110) catalytic activity

Abstract

Platinum is the most active pure metal for dehydrogenating methanol to create hydrogen, which is crucial for fuel cells. However, one significant disadvantage that reduces the effectiveness and long-term performance of platinum catalysts is their susceptibility to CO poisoning. In the current study, we examine and elucidate the promotional impact of Ge on Pt catalysts with increased resistance to deactivation by CO poisoning. We do this by combining partial density of states calculations with electronic configuration and Mulliken atomic charges. The self-consistent periodic density functional theory with dispersion correction (DFT-D) was used to investigate the methanol adsorption and dehydrogenation mechanisms on the surface of PtGe (110). On the surface, several adsorption mechanisms of pertinent intermediates were found. Furthermore, a thorough analysis of a reaction network comprising four reaction paths revealed that, in terms of activation barriers, the first O—H bond scission of CH3OH appears to be more advantageous than C—H bond cleavage on the PtGe(110) surface. Additionally, it has been demonstrated that the main route on the PtGe(110) surface is CH3OH→CH3O→CH2O→CHO→CO evolution. The remarkable differences in the predominant reaction pathway on the Pt(110) surface, and PtGe(110) surface indicate that the Ge-doped Pt Nano catalyst is more selective and resistant to deactivation.