Exploring the impact of edge and surface sites on functionalized Graphene – based membrane in H_2S Adsorption: A Computational study

Abstract

One principal concern in our society today has to do with the environment and a specific focus on mitigating the release of harmful gases into the atmosphere which one of such is the hydrogen sulfide(H2S), known for its noxious odor and harmful effects on both human health and the environment. This study delves into the importance of absorbing H2S from effluent gases before their release into the environment. We aim to bridge existing knowledge gaps by exploring the impact of edge and surface sites adsorption of H2S on carboxylic acid(-COOH), alcohol(-COH), aldehyde(-OH) and carboxylate(-COO) functionalized graphene, utilizing semi-empirical PM3 calculation for absorption strength. Through detailed simulations, we explored various adsorption sites; top(T), bridge(B) and hollow(H) on the four different functionalized graphene surfaces at both edge and center to determine the most effective removal mechanisms. The computational analysis reveals the feasibility of the these functional groups as good absorbents for both the edge and center sites contributing to other methods and improved ways of H2S adsorption. This study points up carboxylate(-COOH-) functionalized graphene to have and be the most stable and best absorbent for both edge and center sites and the edge site having more impact in adsorption than the center. This research generally accelerates adsorption methods for gas purification and a safer environment.