Proceedings of nanoGe September Meeting 2017 (NFM17)
Publication date: 20th June 2016
Electrocatalytic reduction of carbon dioxide (CO2) into valuable chemicals and fuels is a highly attractive means to recycle carbon emissions and to balance the intermittency of renewable energy sources at the same time. Quantum chemical calculation techniques, especially density functional theory (DFT), have proven to be exceptionally valuable in developing atomic-level insights into key processes occurring at the electrochemical interface. Despite several advances, there is still a large gap in terms of complexity between the simulated system and the actual catalytic system. CO2 electroreduction involves several reactive species competing for catalytically active sites on heterogeneous electrode surfaces in the presence of an electrical double layer (EDL). Thermodynamic free energy barriers computed using DFT do not capture the steady-state interplay between the various elementary steps under such realistic catalytic conditions. We aim to elucidate the atomistic processes occurring at metallic catalyst surfaces for two electron transfer products of CO2 electroreduction, namely syngas and formic acid. To this end, we will employ statistical mechanics techniques such as kinetic Monte Carlo (kMC) in combination with DFT to identify catalytically interesting regimes to ultimately rationally design better performing systems. Such a modeling effort needs to take into account complex effects such as adsorbate coverages and configurations, lateral adsorbate-adsorbate interactions, influence of solvent and electrolyte species, as well as electric field effects in the EDL, all of which can be very challenging to treat, both theoretically and computationally. Intelligent design of experiments to compliment the modeling and vice versa is seen as critical to the success of this research undertaking.
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