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


Paper Type 
 Contributed Paper
Title 
 Non-Covalent Interactions between Graphene and Cluster of Ruthenium Oxides and Vanadium Oxides : A Dispersioncorrected Density Functional Theory Study
Author 
 Paphawarin Kheownil, Parameat Seesopha, Sawitree Chuaychoocherd, Panichakorn Jaiyong and Yuthana Tantirungrotechai
Email 
 yt203y@gmail.com, yuthana_t@sci.tu.ac.th
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.
Start & End Page 
 1606 - 1619
Received Date 
 2021-06-20
Revised Date 
 2021-09-03
Accepted Date 
 2021-09-08
Full Text 
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Keyword 
 dispersion-corrected density functional theory, graphene, transition metal oxide cluster, adsorption, non-bonding analysis
Volume 
 Vol.48 No.6 (November 2021)
DOI 
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.
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