Hydrogen cyanide (HCN) adsorption on graphene doped with Y,Zr,Nb,Mo,Tc,and Ru was investigated from first principles using density functional theory.Firstly,three kinds of HCN adsorption configurations were investigated,in which either the H,C or N atoms in HCN molecule were oriented towards the adsorption site,respectively.Secondly,compared the energy band structure of doped graphene before and after HCN adsorption.The results indicated that the band gaps of Mo-and Ru-doped graphene were all greater than 20％ after HCN adsorption,and exhibited semiconductor behavior,indicating that the conductivity could be affected significantly.In addition,HCN adsorption processes in Mo-and Ru-doped graphene were further studied,the changes in the adsorption energies,band gaps,lattice constants,HCN charges,and bond lengths were discussed in more detail,and vibrational properties of Mo-and Ru-doped graphene were analyzed.This study suggested that Mo-and Rudoped graphene were very sensitive to the adsorption of HCN,which could be useful materials for the development of HCN sensors.%采用第一性原理的密度泛函理论方法研究了掺杂Y、Zr、Nb、Mo、Tc和Ru的石墨烯体系对氰化氢(HCN)的吸附作用.首先考察了HCN分子中H、C或N原子分别靠近吸附点的三种吸附构型.然后比较了吸附HCN前后掺杂石墨烯的能带变化.研究结果表明,掺杂Mo和Ru的石墨烯吸附HCN后的带隙大小变化大于20％,并表现为半导体行为,说明吸附后掺杂石墨烯的电导性能受影响较大.此外,进一步研究了掺杂Mo和Ru的石墨烯吸附HCN的过程,讨论了吸附能、带隙、晶格常数、HCN电荷和键长的变化,并分析了掺杂Mo和Ru的石墨烯的振动特性.研究表明,掺杂Mo和Ru的石墨烯对HCN的吸附非常敏感,这可能是开发HCN传感器的有用材料.
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