Electrocatalysis consists of proton and electron transfer processes which are pervasive throughout nature and control the underlying chemical transformations involved in photosynthesis, nitrogen fixation, water oxidation as well as many other important biochemical processes. These processes are also at the heart of many future energy conversion and sustainable organic synthesis strategies including the catalytic reduction of CO2 to carbon-based fuels like carbon monoxide, methane, ethylene, etc. as well as synthesis of various chemical intermediates for pharmaceutical and other applications such as sumanirole, dihydroxyacetone, etc. To decipher the complex dynamics at the catalyst/electrolyte interface, we make use of the in-house developed “double reference method” to simulate constant potential energetics of the reaction intermediates. Application of a suite of theoretical methods including first-principle methods, molecular dynamics, and Monte Carlo simulations are used to elucidate the mechanism and interface structure to aide in the engineering of new efficient electrocatalyst/solvent systems.
Image Reference: Peters, B. K.; Rodriguez, K. X.; Reisberg, S. H.; Beil, S. B.; Hickey, D. P.; Kawamata, Y.; Collins, M.; Starr, J.; Chen, L.; Udyavara, S.; Klunder, K.; Gorey, T. J.; Anderson, S. L.; Neurock, M.; Minteer, S. D.; Baran, P. S. Science (80-. ). 2019, 363 (6429), 838 LP – 845.
CO2 Reduction
