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*.
Royal Society of Chemistry
Basic Science Research Program through the National Research Foundation (NRF) of Korea; Ministry of Education, Science and Technology [2012R1A6A3A04040490]; Supercomputing Center/Korea Institute of Science and Technology Information [KSC-2013-C3-017]