Title

Computational Study of CO2 Adsorption and Reduction on Doped Graphene Sheets

Authors

Yesukhei Jagvaral, Valparaiso UniversityFollow

Document Type

Poster Presentation

Date

Fall 10-28-2016

Abstract

We have investigated the adsorption and reduction of CO2

on metal-doped graphene sheets, through computational

methods. The electrochemical reduction of CO2

to CO,

CH3OH and CH4 were calculated. Co-doped graphene sheet

shows very promising catalytic behavior for CO2

reduction

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.

Recommended Citation

Jagvaral, Yesukhei, "Computational Study of CO2 Adsorption and Reduction on Doped Graphene Sheets" (2016). Fall Interdisciplinary Research Symposium. 12.
https://scholar.valpo.edu/fires/12