Tuning the adsorption behaviors and conversions of CHx species on metal embedded graphene surfaces
Source abstract
Abstract
Abstract The stable geometries and adsorption behaviors of CHx (x = 0, 1, 2, 3, 4) species on the single-atoms metal embedded graphene (M-graphene) are investigated by first-principles calculations. It is found that the adsorbed CHx species have the different stability on the M-graphene surfaces, and the adsorption energies of CHx species on the Al-graphene are smaller than those on the Au-graphene. Besides, the adsorption of CHx species can regulate the electronic structure and magnetic properties of M-graphene systems. Moreover, the diffusion pathways of CHx (x = 0–3) species and the conversion reactions between CHx (x = 1–4) species on the M-graphene are analyzed systematically. In the conversion reactions, the adsorbed C and CH species can be more easily converted into the CHx+2 species through the hydrogenation reactions, the broken M-H bond and the formation of new C H bond need overcome the large energy barriers. These results give a clue for designing graphene-based anode materials with high activity and inhibiting carbon deposition.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Graphene research and applications · Advancements in Battery Materials · Supercapacitor Materials and Fabrication
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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