Accelerating CO2 conversion by catalyst nanostructuring
PIs: Sergey Kozlov
Co-PIs: Yan Ning
RF/PhD: Uzma Anjum, Bahodurov Janobiddinkhuja, Zhong Jiawei
Project ID: FY20-9
To identify nanoscale features responsible for high activity of catalysts for CO2 conversion to methanol and C2 hydrocarbons and to propose strategies for enhancing the catalytic activity
Heterogeneous catalysts applied for thermal or electrochemical conversion of CO2 to valuable chemicals have very complex nanostructure. Using density functional (DFT) simulations, we are able to individually investigate each nanoscale feature in such catalyst and to identify the features with the highest activity in CO2 conversion. These simulations reveal essential details in the reaction mechanism, which are necessary to optimize the catalytic performance. In particular, we use this knowledge to propose strategies for improving the catalytic activity by either increasing the amount of highly active features or deliberately tailoring their properties by doping or alloying.
Synergistic with FY20-12
