Author Archives: nYueru Li, nDunyou Wangn

Cover Feature: Ab Initio Molecular Dynamics Study of H2 Dissociation Mechanisms on Cu13 and Defective Graphene‐supported Cu13 Clusters: Active Sites, Energy Barriers and Adsorption States (ChemPhysChem 19/2023)

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Cover Feature: Ab Initio Molecular Dynamics Study of H2 Dissociation Mechanisms on Cu13 and Defective Graphene-supported Cu13 Clusters: Active Sites, Energy Barriers and Adsorption States (ChemPhysChem 19/2023)

The Cover Feature shows the preferred reaction mechanisms of H2 dissociation on Cu13 and defective graphene-supported Cu13 clusters. The dissociation energy barrier on defective graphene-supported Cu13 clusters is considerably lower compared to pure Cu13 clusters, and the average adsorption energy of dissociated H atoms on defective graphene-supported Cu13 clusters is also greatly enhanced. More information can be found in the Research Article by Yueru Li and Dunyou Wang.


Ab Initio Molecular Dynamics Study of H2 Dissociation Mechanisms on Cu13 and Defective Graphene‐supported Cu13 Clusters: Active Sites, Energy Barriers and Adsorption States

Posted on by
Ab Initio Molecular Dynamics Study of H2 Dissociation Mechanisms on Cu13 and Defective Graphene-supported Cu13 Clusters: Active Sites, Energy Barriers and Adsorption States

The preferred reaction mechanisms of H2 dissociation on Cu13 and defective graphene-supported Cu13 clusters are presented. The dissociation energy barrier, −0.31 eV, on the defective graphene-supported Cu13 cluster is substantially lowered compared to that on the pure Cu13 cluster at 0.30 eV, and the dissociated chemisorption strength on the defective graphene-supported Cu13 cluster is also enhanced compared to the pure Cu13 cluster.


Abstract

Ab initio molecular dynamics calculations were performed to study H2 dissociation mechanisms on Cu13 and defective graphene-supported Cu13 clusters. The study reveals that seven types of corresponding dissociation processes are found on the two clusters. The average dissociation energy barriers are 0.51 eV on the Cu13 cluster and 0.12 eV on the defective graphene-supported Cu13 cluster, which are lowered by ~19 % and ~81 % compared with the pristine Cu(111) surface, respectively. Furthermore, compared with the pure Cu13 cluster, the average dissociation energy barrier on the defective graphene-supported Cu13 cluster is substantially reduced by about 76 %. The preferred dissociation mechanisms on the two clusters are H2 located at a top-bridge site with the barrier heights of 0.30 eV on the Cu13 cluster and −0.31 eV on the defective graphene-supported Cu13 cluster. Analysis of the H−Cu bond interactions in the transition states shows that the antibonding-orbital center shifts upward on the defective graphene-supported Cu13 cluster compared with the one on the Cu13 cluster, which explains the reduction of the dissociation energy barrier. The average adsorption energy of dissociated H atoms is also greatly enhanced on the defective graphene-supported Cu13 cluster, about twice that on the Cu13 cluster.