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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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Correspondence & Author Name 
Keyword 
dispersion-corrected density functional theory, graphene, transition metal oxide cluster, adsorption, non-bonding analysis
Volume 
Vol.48 No.6 (November 2021)
DOI 
View:299 Download:54

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Chiang Mai Journal of Science

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