Computational Study of CO2 Adsorption and Reduction on Doped Graphene Sheets
We have investigated the adsorption and reduction of CO2
on metal-doped graphene sheets, through computational
methods. The electrochemical reduction of CO2
CH3OH and CH4 were calculated. Co-doped graphene sheet
shows very promising catalytic behavior for CO2
with the highest elemental reaction energy less than 0.7
eV. In addition, The reaction pathways reveal the possible
rate limiting step could be the removal of the second H2O,
CH3OH or CH4
from the doped graphene sheet, depending
upon the type of dopant in graphene.
Jagvaral, Yesukhei, "Computational Study of CO2 Adsorption and Reduction on Doped Graphene Sheets" (2016). Fall Interdisciplinary Research Symposium. 12.