DFT investigation of metal doped graphene capacity for adsorbing of ozone, nitrogen dioxide and sulfur dioxide molecules
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DOI: 10.1007/s10450-019-00080-y
Abstract: The capability of nickel, cobalt and iron doped graphene nanosheets (GNSs) for adsorption of ozone, sulfur dioxide and nitrogen dioxide molecules are scrutinized by means of density functional theory calculations. The molecular electrostatic potential, adsorption… read more here.
Keywords: adsorption; nitrogen dioxide; sulfur dioxide; dioxide ... See more keywords
Nb2BN2- cluster anions reduce four carbon dioxide molecules: reactivity enhancement by ligands.
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DOI: 10.1039/d0dt02680h
Abstract: The thermal gas-phase reactions of Nb2BN2- cluster anions with carbon dioxide have been explored by using the art of time-of-flight mass spectrometry and density functional theory calculations. Four CO2 molecules can be consecutively reduced by… read more here.
Keywords: carbon; cluster anions; nb2bn2 cluster; carbon dioxide ... See more keywords