Computational studies of chalcogen doped on graphene vs. chalcogen doped on CNT and their role in the catalytic performance of electrochemical CO2 reduction

The extensive use of fossil fuels has increased atmospheric carbon dioxide (CO2) since the beginning of the industrial revolution. Electrochemical CO2 reduction holds tremendous potential for CO2 conversion and utilization due to its ability to convert CO2 into valuable chemicals and fuels. The primary objective of carbon dioxide conversion is using carbon dioxide to produce hydrocarbon molecules, which can then be used to make "green fuels". Using the theoretical approach of dispersion correction of density functional theory (DFT-D3), we robustly investigate chalcogen (Se, Te)-doped graphene and carbon nanotube (CNT) as catalysts for the electrochemical reduction of CO2 in the gas phase. Doped structures can convert CO2 to CH3OH due to their efficient catalytic properties. All catalytic properties of doped structures are evaluated by calculating their electrostatic potential (ESP), electron localization function (ELF), and density of states (DOS). The results show that Se-doped graphene is the most reactive material for gas adsorption. The Gibbs free energies for the CO2 hydrogenation to CH3OH are in the following order: Te-doped CNT