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Journal of Nanoparticle Research

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01-09-2020 | Research paper

A DFT-D2 study on Mo_4-xCo_x (x = 0–3) cluster-decorated graphene and the adsorption of SO₂F₂ and SOF₂ on Mo₄-decorated graphene

Authors: Jogender, Mandeep, Rita Kakkar

Published in: Journal of Nanoparticle Research | Issue 9/2020

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Abstract

The current study reports a detailed investigation of the adsorption behavior of Mo₄, Mo₃Co, Mo₂Co₂, and MoCo₃ clusters on graphene by studying their binding energy, charge transfer, band gap, electron density difference plots, and density of states (DOS) plots. The magnetic properties of these surfaces have also been reported. Owing to the strong adsorption power of small metal cluster-decorated graphene surfaces, we have further utilized the Mo₄-decorated graphene for the adsorption of SO₂F₂ and SOF₂ gases, which are two gases that are released from the decomposition of SF₆, a gas used as an insulating medium in gas-insulated switchgear. The use of Mo₄-decorated graphene surface resulted in the dissociative adsorption of these gases with high adsorption energy and large charge transfer. In contrast, only physisorption occurred on pristine graphene. Further details of the adsorption were investigated by studying the DOS and partial DOS (PDOS) plots before and after adsorption. The band gap and electron density difference plots have also been reported.

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Title: A DFT-D2 study on Mo4-xCox (x = 0–3) cluster-decorated graphene and the adsorption of SO2F2 and SOF2 on Mo4-decorated graphene
Authors: Jogender
Mandeep
Rita Kakkar
Publication date: 01-09-2020
Publisher: Springer Netherlands
Published in: Journal of Nanoparticle Research / Issue 9/2020
Print ISSN: 1388-0764
Electronic ISSN: 1572-896X
DOI: https://doi.org/10.1007/s11051-020-05014-2

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