Chiang Mai Journal of Science

Print ISSN: 0125-2526 | eISSN : 2465-3845

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Non-Covalent Interactions between Graphene and Cluster of Ruthenium Oxides and Vanadium Oxides : A Dispersioncorrected Density Functional Theory Study

Paphawarin Kheownil, Parameat Seesopha, Sawitree Chuaychoocherd, Panichakorn Jaiyong and Yuthana Tantirungrotechai
* Author for corresponding; e-mail address: yt203y@gmail.com, yuthana_t@sci.tu.ac.th
Volume: Vol.48 No.6 (November 2021)
Research Article
DOI:
Received: 20 June 2021, Revised: 3 September 2021, Accepted: 8 September 2021, Published: -

Citation: Kheownil P., Seesopha P., Chuaychoocherd S., Jaiyong P. and Tantirungrotechai Y., Non-covalent interactions between graphene and cluster of ruthenium oxides and vanadium oxides : a dispersioncorrected density functional theory study, Chiang Mai Journal of Science, 2021; 48(6): 1606-1619.

Abstract

Noncovalent-interaction of small vanadium oxide and ruthenium oxide clusters, (V2O5)n and (RuO2)n, with graphenic carbon model of 120 carbon atoms were studied by dispersion-corrected density functional theory. The non-covalent interaction and atoms-in-molecules analyses help identifying the interaction between metal oxide clusters and graphenic carbons. These explain the different degree of interaction energy in these systems. The metal oxide cluster prefers to orient the metal atom with low oxygen coverage towards the graphenic carbon model to achieve strong electrostatic interaction which is stronger than the oxygen-carbon interaction observed mostly in vanadium oxide clusters.

Keywords: dispersion-corrected density functional theory, graphene, transition metal oxide cluster, adsorption, non-bonding analysis

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