Carbon dioxide conversion into hydrocarbon fuels on defective graphene-supported Cu nanoparticles from first principles.
Density functional theory studies demonstrate that defective graphene-supported Cu nanoparticles can modify the structural and electronic properties of copper for enhancing electrochemical reduction of carbon dioxide (CO2) into hydrocarbon fuels (CH4, CO, and HCOOH). We not only provide improved understanding of CO2 conversion mechanisms on both Cu and the Cu nanoparticle system, but also explain a key factor for enhanced CO2 conversion. A promising catalytic material for CO2 conversion into hydrocarbon fuels may allow for geometry flexibility upon interaction with a key intermediate of CHO*.
Fuel Cell Research Center, Korea Institute of Science and Technology (KIST), Hwarangno 14-gil 5, Seongbuk-gu, Seoul 136-791, Republic of Korea. limkr@kist.re.kr galer821@gmail.com 84sindy@gmail.com hchahm@kist.re.kr swn@kist.re.kr.
Dong-Hee
DH
Lim
Jun Ho
JH
Jo
Dong Yun
DY
Shin
Jennifer
J
Wilcox
Hyung Chul
HC
Ham
Suk Woo
SW
Nam