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A DFT-D2 study on the adsorption of phosgene derivatives and chloromethyl chloroformate on pristine and Fe4-decorated graphene

Jogender, Bharti Badhani, Mandeep, Rita Kakkar

2020Journal of Molecular Graphics and Modelling26 citationsDOI

Topics & Concepts

GraphenePhosgeneAdsorptionPhysisorptionChloroformateDensity functional theoryMoleculeChemistryBand gapInorganic chemistryComputational chemistryMaterials sciencePhotochemistryChemical engineeringOrganic chemistryNanotechnologyOptoelectronicsEngineeringGraphene research and applicationsNanomaterials for catalytic reactionsGraphene and Nanomaterials Applications
A DFT-D2 study on the adsorption of phosgene derivatives and chloromethyl chloroformate on pristine and Fe4-decorated graphene | Litcius