Electrocatalytic CO2 reduction reaction: Multiscale modelling of transport, catalyst surface evolution, and reaction processes

According to the Paris climate accord signed in 2016 with the aim of substantially lowering the risks and impacts of climate change, the goal is to pursue technologies that can limit the rise in average global temperature to ~1.5 degree C above the pre-industrial levels by 2050. One of the important greenhouse gas emissions being targeted is carbon dioxide. Currently, production of commodities crucially linked to growth and development, such as cement, steel, plastic, ammonia and aluminum, are resulting in large CO2 emissions. A promising upcoming technology is to utilize the CO2 emitted by electrochemically converting it to more higher energy products like carbon monoxide, methane, formic acid, methanol, ethanol, ethylene, etc. From the process economics point of view, the production of formic acid, propanol, ethanol, ethylene, etc. is viewed favorably, whereas, production of carbon monoxide, coal, methane, etc., is not favorable. The electrochemical process can benefit from high activity and higher selectivity towards economically favorable chemicals, and process intensification.
A state-of-the-art computational model is to be developed to simulate the carbon dioxide reduction reaction CO2RR steps at a membrane electrode assembly. The model will incorporate different aspects of the experimental system, namely, (i) transport of chemical species, (ii) binding of reaction intermediates on the electrocatalyst, and (iii) estimation of rate constants for reaction steps as part of a microkinetic model.