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The characteristics of defective ZrS 2 monolayers containing S-vacancies adsorbed various gases (NO, NO 2, CO, SO 2, N 2, H 2, O 2, CO 2) were studied using a theoretical approach based on the density functional theory calculations. A favorable configuration for each gas adsorption was also found. The structural properties of defected ZrS 2 monolayers with S-vacancies adsorbed the given gas contents were elucidated. The obtained results show that the defected ZrS 2 monolayers with S-vacancies enhance the capacity of the gas adsorption in respect of the perfect ZrS 2 structures. Among those gases, the CO 2, CO and N 2 molecules are physically adsorbed on S-vacancies of the defected ZrS 2 monolayers, whilst the O 2, NO, SO 2 molecules are chemically adsorbed in the areas closed to S-vacancies of the ZrS 2 monolayers. Moreover, a NO 2 molecule can be separated by a S-vacancy of the defected ZrS 2 …