(392g) A Reactive Molecular Dynamics Simulation of Hydrogen Sulfide Dissociation Over Graphene Oxide

Graphene oxide (GO) is attracting remarkable interest because it exhibits exceptional electrochemical, mechanical and optoelectronic properties, which makes it promising in batteries, field-effect transistors, nanocomposites and biomedical applications. Despite previous efforts, the catalytic potentials of GO have not been extensively explored yet. In this work we generate realistic GO structures from an annealing process and represent reactive molecular dynamics (RxMD) simulations of hydrogen sulfide dissociation over graphene oxide structures. The GO structures used in the calculations have functional groups of carboxyl, carbonyl, epoxy and hydroxyl, and defects of vacancy and large carbon-oxygen rings. We study hydrogen dissociation under different GO functional group concentrations, and compare the competitive adsorption and dissociation behaviours of hydrogen sulfide and water on GO structures.