▎ 摘　　要

Within the exploring for a sensitive sensor of Methyl isocyanate (MIC) gas molecule, the adsorption of MIC molecule on pristine and doped graphene sheets was investigated by DFT calculations. The adsorption of MIC gas molecule was monitored on the Si, Ge and B-OH doped graphene and the results showed that B(OH)- doped graphene was better than intrinsic, Si-doped and Ge-doped graphene for the MIC gas sensing with acceptable adsorption energy (-18.15 kcal. mol(-1)), work function changes (-43.75%) and appropriate recovery time (0.16 s). Thus, B-OH doped graphene can be considered as a hopeful candidate for designing of efficient MIC gas sensor.