Adsorption of small hydrocarbons on pristine, N-doped and vacancy graphene by DFT study
Abstract
In this paper, the adsorption mechanisms between different species (CH3, CH4, C2H2, C2H4, C2H6, and C6H6) and the carbon-based materials (pristine graphene, N-doped graphene, and vacancy graphene) during the chemical vapor infiltration process were systematically studied using the density functional theory. The optimized adsorption configurations were obtained by using Dmol3 code in Material Studio. The adsorption energies, Mulliken atomic...
Paper Details
Title
Adsorption of small hydrocarbons on pristine, N-doped and vacancy graphene by DFT study
Published Date
Jun 1, 2020
Journal
Volume
515
Pages
146028 - 146028
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