Formation of CO, CH4 and CH3OH by electrochemical reduction of CO2

Project Details

Description

Beyond-state-of-the-art simulation methods will be used to identify efficient electrocatalysts for the reduction of CO2 to CO, CH4 and CH3OH. The simulations will combine models of the dielectric based on machine learning techniques with quantum mechanical description of the electrode and the various elementary reaction steps. The simulations will be used to screen various possible electrocatalysts, including nano-particle alloys and carbon-based materials to obtain high Faradaic efficiency, as well as selectivity for the various products.
Short titleSIMCAT
StatusActive
Effective start/end date01/01/202031/12/2023

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