Multistep CO₂ Activation and Dissociation Mechanisms on Pd_xPt_4-x Clusters in the Gas Phase.

ABSTRACT: Palladium, platinum, and their alloys are promising catalysts for electrochemical CO₂ reduction reactions (CO₂RR), leading to the design of durable and efficient catalysts for the production of useful chemicals in a more sustainable way. However, a deep understanding of the CO₂RR mechanisms is still challenging because of the complexity and the factors influencing the system. The purpose of this study is to investigate at the atomic scale the first steps of the CO₂RR, CO₂ activation and dissociation mechanisms on Pd_xPt_4-x clusters in the gas phase. To do it, we use Density Functional Theory (DFT)-based reaction path and ab initio molecular dynamics (AIMD) computations. Our research focuses on the des

SUBMITTER: Sechi R 

PROVIDER: S-EPMC10240495 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature