Researcher: Kazuhide Kamiya
Affiliation: Research Center for Solar Energy Chemistry, Graduate School of Engineering Science, the University of Osaka
 

Abstract:
The development of efficient CO2 utilization technologies is central to the realization of a carbon-neutral society. Among these, electrochemical CO2 reduction has attracted particular interest because it enables the conversion of CO2 into value-added chemical feedstocks, including ethylene and ethanol, using clean electricity. Here we investigate this reaction by computational simulation using SQUID, the supercomputer at the D3 Center, UOsaka. To elucidate the time evolution of carbon-carbon bond formation on electrocatalysts, we employ first-principles molecular dynamics calculations. We further perform large-scale classical molecular dynamics simulations to examine the spatial configuration and diffusion of molecules and ions in the electrolyte, as well as their behaviors near the interface.