Electrochemical CO2 reduction reaction (CO2RR) is important because of its central role in closing the carbon loop, which ideally facilitates carbon-neutral economics. Unfortunately, the performance of available CO2RR catalysis is far from meeting the requirement for any practical applications due to the low activity and poor selectivity. Strategies, such as nanoengineering, have been utilized to improve performance.1 Recently, significant progress has been made in CO2RR by using polymer modified metal catalysis, which exhibits promising performance in reducing CO2 to the high value-added product, such as ethylene.2,3 In this talk, we employ atomic-based multiscale molecular dynamics simulations to systematically investigate the influence of the polymer additive to the metal surface and its catalysis performance. Our simulation results show that the introduction of polymer significantly changes the double layer region because of the competition adsorption between water and polymer. With the appropriate polymer structure and composition, the modified interface enhances and adsorption of CO2 and CO and extends the lifetime of these reactants to the intermediate.4 Such enhancement is the direct cause for the improved performance. Meanwhile, the complex network of polymer in space facilitates the mass transfer of CO2, which also attributes to improve CO2RR. With this understanding of the reaction mechanism, it is possible to design a better polymer additive to further enhance the performance via high-though put material screening and active learning.5

Significant improvement of CO2 reduction via polymer modified metal surface

ACS Spring Meeting 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.