Abstract:Achieving the fundamental understanding of electrochemical processes occurring at the complex electrode-liquid interface is a grand challenge in catalysis. Herein, to gain theoretical insights into the experimentally observed potential-dependent activity and selectivity for CO2 reduction reaction (CO2RR) on the popular single-iron-atom catalyst, we performed ab initio molecular dynamics (AIMD) simulation, constrained MD sampling and the thermodynamic integration to acquire the free energy profiles for the prot… Show more
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