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Graphyne, a lattice of benzene rings connected by acetylene bonds, is one-atom-thick planar sheet of sp- and sp2-bonded carbons differing from the hybridization of graphene (considered as pure sp2). Here, HCN adsorption on the pristine and Si-doped graphynes was studied using density-functional calculations in terms of geometric, energetic, and electronic properties. It was found that HCN molecule...
Graphene is an important material in adsorption processes because of its high surface. In this work, the interactions between graphene (G), S-doped graphene (SG), and 2S-doped graphene (2SG) with eight small molecules including molecular halogens, CH3OH, CH3SH, H2O, and H2S were studied using density functional theory calculations. The adsorption energies showed that the SG was the best adsorbent,...
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