A comprehensive DFT study of CO2 methanation on the Ru-doped Ni(111) surface

New Insights on Catalytic Valorization of Carbon Dioxide by Conventional and Intensified Processes

“…They concluded that the most likely reaction route for CO 2 hydrogenation to methane was CO 2 * → COOH* → CO* → HCO* → HCOH* → H 2 COH* → CH 2 * → CH 3 * → CH 4 *. The rate-determining step was the hydrogenation of adsorbed CO (CO* → HCO*) with an activation energy of 1.13 eV . The latter was lower than the activation energy of the rate-determining step for the Pt-doped Ni, Ni 3 Fe or Ni catalysts, indicating a superior activity for CO 2 methanation.…”

“…Very recently, Liang et al reported the CO 2 methanation process on a Ru-doped Ni (111) surface using density functional theory (DFT) . They concluded that the most likely reaction route for CO 2 hydrogenation to methane was CO 2 * → COOH* → CO* → HCO* → HCOH* → H 2 COH* → CH 2 * → CH 3 * → CH 4 *.…”

“…Very recently, Liang et al reported the CO 2 methanation process on a Ru-doped Ni (111) surface using density functional theory (DFT). 162 They concluded that the most likely reaction route for CO 2 hydrogenation to methane was step was the hydrogenation of adsorbed CO (CO* → HCO*) with an activation energy of 1.13 eV. 162 The latter was lower than the activation energy of the rate-determining step for the Pt-doped Ni, Ni 3 Fe or Ni catalysts, indicating a superior activity for CO 2 methanation.…”

“…162 They concluded that the most likely reaction route for CO 2 hydrogenation to methane was step was the hydrogenation of adsorbed CO (CO* → HCO*) with an activation energy of 1.13 eV. 162 The latter was lower than the activation energy of the rate-determining step for the Pt-doped Ni, Ni 3 Fe or Ni catalysts, indicating a superior activity for CO 2 methanation. They also found that the activation energy of C* formation reactions was higher on Rudoped Ni than on Ni, leading to lower coke formation in the presence of Rh.…”

Theoretical Investigation of Graphene Supported Sn–M (M = Fe, Co, Ni, Cu, Zn) Dual-Atom Catalysts for CO2 Hydrogenation to HCOOH

“…For almost a century, the carbon emissions generated by burning fossil fuels and anthropogenic activities have contributed to the sharp increase in greenhouse gases. − Reducing carbon dioxide (CO 2 ) to high-value chemicals (methanol, methane, formic acid, etc.) has great potential in solving the energy crisis and mitigating global warming simultaneously. − As one of the possible products for CO 2 reduction, formic acid (HCOOH) is recognized as an important chemical raw material and a hydrogen storage material, which is widely used in the rubber, pharmaceutical, and leather industries. − Commercial HCOOH production is achieved by the hydrolysis of methyl formate or direct synthesis from carbon monoxide and water. However, the strategy of CO 2 hydrogenation to HCOOH has great potential to replace these traditional methods due to its more significant economic and environmental benefits .…”