A DFT study of the interaction of methane with carbonaceous materials
Abstract：Based on the density functional theory（DFT） study,the physisorption and chemical dissociation of methane on the surface of carbonaceous materials（Armchair and Tip model） were investigated.The adsorption energy and structural parameters of methane on seven active sites of two carbonaceous materials were investigated.The results show that methane is infavor of physical adsorption on the top of carbon atom with the benzene ring structure.The processes of methane dissociated on the two carbonaceous materials were also investigated.The results show that the C—H bond is easier to be dissociated on the Tip model and the dissociation pathway following the T2—T6—T5 pathway.
Keywords：density functional theorymethanecarbonaceous materialadsorptiondissociationmolecular simulation
Publication Date：2011-01-01
Online Publishing Date：2025-08-15(First online date of this platform, not the publication date of the document)