Nanomeghyas

Nanomeghyas

Investigation of NO Adsorption on the Rh-Cu Nanoclusters Supported on Graphene Nano Sheet by Density Functional Theory

Authors
Abstract
The stable structures and different adsorption modes of RhxCu4-xx0-4 nanoclusters on the graphene nano sheet were studied by DFT using B3PW91 functional. Then, the adsorption of NO on the most stable structure of Graphene-Cluster was investigated. The results showed that adsorption of bimetallic Rh-Cu clusters on the graphene nano sheet was energetically more favored compared to the pure Cu4 cluster. Among bimetallic clusters, adsorption of Rh3Cu on the graphene nano sheet was energetically more favored compared to the pure Rh4 cluster. For all the studied adsorption modes of NO on the clusters, it was observed that adsorption from the nitrogen end was more favored than adsorption from the oxygen end. Also. Adsorption of NO on Rh atoms was more favored than adsorption on Cu atoms. Adsorption energies of NO were obtained in the -1.62 eV to -2.63 eV range indicating the strong interaction between NO and cluster. With increasing the amount of Rh in the cluster, the adsorption energy of NO increased in a regular trend and the maximum adsorption energy
Keywords

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