Abstract
The formation geometry, electronic property, gas sensing and reactive activity of single-atom Fe anchored on different nanoporous carbon materials (graphenylene-Fe and γ-graphyne-Fe) are comparably analyzed by using first-principles calculations. Firstly, the graphenylene structure is more stable than that of γ-graphyne sheet. The varied strains (from −10% to +10%) can regulate the metal and semiconducting properties of graphenylene sheet. Compared with the γ-graphyne-Fe, the single or two reactive gases have larger adsorption energies on graphenylene-Fe sheet. Meanwhile, the electronic structures and magnetic properties of graphenylene-Fe can be modified by these adsorbed species. Secondly, the coadsorbed configurations of different gas reactants on two kinds of γ-graphyne-Fe and graphenylene-Fe sheets are further analyzed for the catalytic oxidation of NO and CO. By the Langmuir–Hinshelwood (LH) mechanism, the coadsorption of CO and O2 on graphenylene-Fe has lower reaction barriers than the same mechanism for NO oxidation. Furthermore, the adsorbed 2NO molecules can promote the oxidation reactions of 2CO (2NO + 2CO → 2CO2 + N2) through Eley − Rideal (ER) mechanism (<0.6 eV), which provides a theoretical reference on exploring new nanoporous graphene-like catalyst for toxic gases removal.
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