The study of CO and NO surface adsorption on Y-doped vacancy graphene through first-principles Method
Based on the First-principle calculation method,the models of intrinsic graphene,vacancy graphene and yttrium(Y)doped vacancy graphene were established.The adsorption processes of CO and NO on the sur-face of the above mentioned three types of graphene were calculated.The influence of doping Y on the adsorption performance of CO and NO gas was studied from surface energy,adsorption structure,adsorption energy and state density.The results showed that the adsorptions of CO,NO on intrinsic graphene are weak physical adsorp-tions.After Doping Y,the adsorption effect of CO and NO on its surface are markedly enhanced,and the maxi-mum adsorption energies are 7.414 eV and 6.702 eV respectively,and the adsorption type changed to chemical adsorption.The doping Y increases the number of active electrons near the Fermi level of the vacancy graphene,and the system changes from semi-metal to metal after NO adsorption,which can provide theoretical support for the development of better graphene gas sensitive materials.
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