The formation of H2S on metal-modified graphene under hydrogen environments

Abstract

The adsorption behaviors of H2S, SH, and S on Co-embedded graphene surface (Co-graphene) are investigated using the first-principles calculations. It is found that the adsorbed SH and S species on Co-graphene are strongly stabilized than that of the H2S molecule. Besides, the chemisorbed SH and S can lead to dramatic changes in the electronic structure and magnetic property of Co-graphene system by the transferred electrons, and the electronic transport behavior of Co-graphene exhibits high sensitivity for detecting SH and S. Moreover, the deposited S-based species would be converted into H2S molecule by the hydrogenation reaction. Compared to the hydrogen molecule, the presence of hydrogen atoms can more easily inhibit the formation of sulfur deposition on Co-graphene surface, which provides valuable guidance on designing graphene-based catalysis as electrode in fuel cells.