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Lowering the C–H bond activation barrier of methane by means of SAC@Cu(111): periodic DFT investigations

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dc.contributor.author Bhati, Meema
dc.contributor.author Dhumala, Jignesh
dc.contributor.author Joshi, Kavita
dc.date.accessioned 2023-01-02T09:33:40Z
dc.date.available 2023-01-02T09:33:40Z
dc.date.issued 2023-01-02
dc.identifier.citation New J. Chem., 2022,46, 70 en
dc.identifier.uri http://dspace.ncl.res.in:8080/xmlui/handle/20.500.12252/6182
dc.description.abstract Methane has long captured the world's attention for being the simplest yet one of the most notorious hydrocarbons. Exploring its potential to be converted into value-added products has raised compelling interest. In the present work, we have studied the efficiency of single-atom catalysts (SACs) for methane activation employing density functional theory (DFT). The climbing image-nudged elastic band (CI-NEB) method is used in tandem with the improved dimer (ID) method to determine the minimum energy pathway for the first C–H bond dissociation of methane. Our study reported that the transition-metal doped Cu(111) surfaces enhance the adsorption, activate the C–H bond, and reduce the activation barrier for first C–H bond cleavage of methane. The results suggest Ru-/Co-/Rh-doped Cu(111) as promising candidates for methane activation with a minimal activation barrier and a less endothermic reaction. For these SACs, the calculated activation barriers for the first C–H bond cleavage are 0.17 eV, 0.24 eV, and 0.26 eV respectively, which is substantially lower than 1.13 eV, the activation barrier for Cu(111). en
dc.description.uri https://doi.org/10.1039/D1NJ04525C en
dc.format.extent 5 p. en
dc.language.iso en_US en
dc.publisher Royal Society of Chemistry en
dc.subject Green Fuel en
dc.subject Density Functional Theory en
dc.title Lowering the C–H bond activation barrier of methane by means of SAC@Cu(111): periodic DFT investigations en
dc.type Article en
local.division.division Physical and Materials Chemistry Division en

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