锑烯及Co-,Ni-修饰锑烯对CO和H_(2)S分子吸附特性的影响

Study on the Adsorption Properties of CO and H_(2)S molecules on Antimonene and Co-,Ni-modified Antimonene

利用密度泛函理论的第一性原理的计算方法,研究了CO和H_(2)S气体对本征锑烯和Co-,Ni-修饰锑烯吸附特性的影响。对各个体系的吸附能、吸附距离、电荷转移、能带带隙变化进行分析,结果表明CO和H_(2)S分子在本征锑烯上吸附作用较弱。本征锑烯对于CO分子和H_(2)S分子吸附不敏感。Co-,Ni-修饰的锑烯很明显的增强了CO和H_(2)S气体的吸附特性。在Co-,Ni-修饰锑烯上CO的吸附能明显高于H_(2)S气体。说明相比于H_(2)S气体,Co-,Ni-修饰的锑烯对于CO气体表现出更高的选择性,Co-,Ni-修饰的锑烯可以作为一种新型CO气体传感器材料。

The adsorption characteristics of H_(2)S and CO gas on intrinsic antimonene and Co-,Ni-modif ied antimonene were studied by using the f irst-principles calculation method of density functional theory.Through the analysis of the adsorption energy,adsorption distance,charge transfer and band gap changes of each system,the results show that the adsorption of CO and H_(2)S molecules on intrinsic antimonene is weak.The intrinsic antimonene is insensitive to the adsorption of CO and H_(2)S molecules.Co-,Ni-modif ied antimonene signif icantly enhanced the adsorption characteristics of CO and H_(2)S gas.The adsorption energy of CO on Co-,Ni-the modif ied antimonene is obviously higher than that of H_(2)S gas.Compared with H_(2)S gas,Co-,Ni-modif ied antimonene shows higher selectivity to CO gas,and Co-,Ni-modif ied antimonene can be used as a new type of CO gas sensor material.