Performance of Intrinsic and Modified Graphene for the Adsorption of H2S and CH4: A DFT Study

Volume: 10, Issue: 2, Pages: 299 - 299
Published: Feb 10, 2020
Abstract
In this study, the adsorption performances of graphene before and after modification to H2S and CH4 molecules were studied using first principles with the density functional theory (DFT) method. The most stable adsorption configuration, the adsorption energy, the density of states, and the charge transfer are discussed to research the adsorption properties of intrinsic graphene (IG), Ni-doped graphene (Ni–G), vacancy defect graphene (DG), and...
Paper Details
Title
Performance of Intrinsic and Modified Graphene for the Adsorption of H2S and CH4: A DFT Study
Published Date
Feb 10, 2020
Volume
10
Issue
2
Pages
299 - 299
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