Selective Adsorption of H₂S, H₂O and SO₂ over CH₄ on Graphene Surface Decorated with Alkali Earth Metals: Insights from DFT Study

Abstract:

The selective adsorption of CH₄, H₂S, SO₂ and H₂O by alkali earth metal (AEM) decorated double vacancy graphene (DVG) was investigated with the first principles method. The most stable adsorption configurations, adsorption energy of CH₄, H₂S, SO₂ and H₂O on AEM_DVG have been discussed.

• Periodical: Materials Science Forum (Volume 1032)
• Pages: 73-77
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.1032.73
• Online since: May 2021
• Authors: Xin Zhang, Chao Fu, Ting Ting Nie, Wang Lai Cen, Mei Ling Hou*
• Keywords: Alkali Earth Metal, DFT, Graphene, Selective Adsorption

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