【摘 要】
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A single atom of non-noble metals(Fe,Co,Ni and Cu)embedded graphene(M-G)has been studied for removing CO in hydrogen atmosphere using density functional theory calculations.Fe-G and Co-G can capture u
【机 构】
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Department of Chemical Physics,University of Science and Technology of China;Hefei National Laborato
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A single atom of non-noble metals(Fe,Co,Ni and Cu)embedded graphene(M-G)has been studied for removing CO in hydrogen atmosphere using density functional theory calculations.Fe-G and Co-G can capture up to three CO molecules strongly,and less CO molecules can be trapped on Ni-G and Cu-G.Hydrogen molecules can also adsorb on M-G,but rather weak.At standard conditions(298.15 K and 1 bar),Fe-G and Co-G show a high selectivity towards the adsorption of CO instead of hydrogen molecules by thermodynamic correction analyses.A further density of states(DOS)investigations reveal that the strong adsorption between CO and Fe-G(Co-G)results from the hybridization between d states of Fe(Co)and sp states of CO.Our findings suggest that Fe-G and Co-G can be used as a filter membrane for removing CO efficiently.
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