Density Functional Study of Size-Dependent Hydrogen Adsorption on Ag _n Cr (n = 1-12) Clusters.

ABSTRACT: Increasing interest has been paid for hydrogen adsorption on atomically controlled nanoalloys due to their potential applications in catalytic processes and energy storage. In this work, we investigate the interaction of H₂ with small-sized Ag _n Cr (n = 1-12) using density functional theory calculations. It is found that the cluster structures are preserved during the adsorption of H₂ either molecularly or dissociatively. Ag₃Cr-H₂, Ag₆Cr-H₂, and Ag₉Cr-H₂ clusters are identified to be relatively more stable from computed binding energies and second-order energy difference. The dissociation of adsorbed H₂ on Ag₂Cr, Ag₃Cr, Ag₆Cr, and Ag

SUBMITTER: Lan NT 

PROVIDER: S-EPMC9607664 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature