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We investigated eight representative metal–organic frameworks for methane storage using molecular simulation. Validated force fields were used to calculate the amount adsorbed for pure methane and its mixtures with CO2 and H2O at 5.8 and 65 bar at 298 K within the composition limits specified for natural gas. Within the analyzed concentrations, the MOFs without open metal sites were minimally influenced by the presence of CO2 and H2O. However, for the MOFs with open metal sites, the presence of these species proved to be harmful. We found that concentrations as low as 25 ppm of water can reduce the delivered volume of methane by more than 20%. A detailed analysis of the adsorption mechanisms leading to this poisoning is presented. These results highlight the possible limitations of MOFs with open metal sites for use in natural gas storage. [ABSTRACT FROM AUTHOR]