Adsorptive Characteristic Analysis of Graphene Oxide for Hydrogen Sulfide using Quantum Mechanical Simulation

As extreme events increase due to climate change, a variety of problems with sewer systems are rapidly increasing in addition.In this study, we investigated the potential of adsorption materials for hydrogen sulfide, one of the major cases of problems in sewer system.For candidates for filter material, we selected the graphene and graphene oxide, which has a high electrical and thermal conductivity with chemical stability to perform simulation by using quantum mechanical simulation.As results for analysis for hydrogen sulfide with three structures (pristine graphene, graphene oxide with epoxy group and graphene with hydroxyl group), graphene oxide with hydroxyl group showed the most stable structure with lowest binding energy and shortest binding distance.While, graphene oxide with epoxy group showed the adsorptive characteristics with hydrogen sulfide, however the effects by introducing oxide group was negligible.In further study, investigation for the conditions under a large number of hydrogen sulfides or the other hazardous substances should be accompanied.