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Adsorption of Ethene-1,2-Dione on Materials Based on Graphene

del Castillo, Roxana M., Calles, Alipio G., Espejel-Morales, Raúl
Journal of physical chemistry 2019 v.123 no.11 pp. 6316-6325
adsorption, ambient temperature, carbon dioxide, electrons, graphene, hydrocarbons, nitrogen
We study the adsorption of ethene-1,2-dione or ethylene-dione (OCCO) on defective graphene sheets with nitrogen. The principal motivation is to determine the feasibility of the OCCO molecule as an intermediate state in the transformation of CO₂ into hydrocarbons. We observed that defective graphene systems present weak interactions with the adsorption of OCCO molecules, in the physisorption range. The most stable configuration is the pyridinic-N-OCCO system, which presents p-type doping, donating electrons to the adsorbed molecules. Also, this system has the best electronic transport, inducing substantially free states in the Fermi-energy level and the virtual zone of the local density of states, while increasing the reactivity of the system. The increment of available states in the Fermi-energy level and thermic stability at room temperature makes the pyridinic-N system an excellent candidate to stabilize the OCCO molecule.