《Table 1 The calculated crystal constants, migration distances of the transition metals, bond length

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《4d过渡金属掺杂石墨烯对HCN吸附行为的第一性原理研究（英文）》

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In this paper，three kinds of HCN adsorption configurations are investigated，in which either the H，C，or N atoms in HCN are closest to the adsorption site[24].Fig.1b shows HCN adsorption on TMs-doped graphene with the H atom pointed towards the adsorption site.These configurations are named Y-HG，Zr-HG，Nb-HG，Mo-HG，Tc-HG，and Ru-HG.It can be observed that the HCN molecule can shift from having its C atom facing towards the adsorption site to having its N atom facing towards the adsorption site in Fig.1c—f.Fig.1f shows HCN adsorption on TMsdoped graphene with the N atom pointed towards the adsorption site.These configurations are named Y-NG，Zr-NG，Nb-NG，Mo-NG，Tc-NG，and Ru-NG.Table 1 presents the calculated results.For Y-doped graphene（Y-PG），the lattice constant of a is a little larger than b，indicating that the lattice is distorted.After adsorption of the HCN molecule，the distortion disappears due to electron redistribution.The lattice constant is in the range from2.478to 2.533for TMs-doped graphene，which is a little larger than that of PG，which is 2.469.After adsorption of the HCN molecule，the average bond length between TMs and C hardly changes for the case with the H atom pointed towards the adsorption site，but is enlarged for the case with the N atom pointed towards the adsorption site.The HCN adsorption energy is less than 0.2 e V for towards the adsorption site，which suggests that HCN can only be physisorbed on the system.The HCN adsorption energy is larger than 0.7 e V for the N atom facing towards the adsorption site，which indicates that HCN molecules can be chemisorbed on TMs-doped graphene.The adsorption energy is strong enough to avoid spontaneous desorption at room temperature.The charge transfer between the HCN molecule and TMs is found to be larger than 0.06 for the case with the N atom pointed towards the adsorption site.