CO Adsorption on Defective Graphene-Supported Pt13 Nanoclusters

Autor: Ioanna Fampiou, Ashwin Ramasubramaniam
Rok vydání: 2013
Předmět:
Zdroj: The Journal of Physical Chemistry C. 117:19927-19933
ISSN: 1932-7455
1932-7447
DOI: 10.1021/jp403468h
Popis: Platinum (Pt) nanoclusters on graphene have been shown to possess superior catalytic activity and increased selectivity in a variety of electrochemical reactions compared with bulk Pt electrodes. In this work, we use density functional theory calculations to investigate the adsorption of CO on low-energy Pt13 clusters bound at various point defects in graphene. The presence of dangling bonds at defects in the graphene support leads to strong Pt–carbon bonding and a commensurate downshift of the cluster d-band center. This downshift of the d-band in turn decreases the binding energy of CO molecules to the cluster. Systematic random sampling of CO adsorption on clusters bound at various defects in graphene reveals that supported clusters, on average, bind CO more weakly than unsupported clusters. Moreover, the adsorption energies of CO on defective-graphene-supported clusters are found to be comparable with reported adsorption energies at undercoordinated sites, such as step-edges, on low-index Pt surfaces....
Databáze: OpenAIRE