Voltage-Dependent Electrochemical Carbon Dioxide Reduction Mechanism Unveiled by Kinetic Monte Carlo Simulation.

The voltage-dependent dynamic evolution of the electrocatalytic carbon dioxide reduction reaction (CORR) on Cu-based catalysts is still unclear. Herein, a Kinetic Monte Carlo (KMC) model that tracks the evolution of the CORR on the Cu (111)/(100) surface is developed. Using the Density Functional Theory calculated energetics of 178 elementary reactions in CORR toward C-C multispecies production, the KMC model predicted CORR linear sweep voltammetry and potential-dependent product distribution that agree well with experimental observations.

Magnesium-promoted rapid self-reconstruction of NiFe-based electrocatalysts toward efficient oxygen evolution.

The acceleration of active sites formation through surface reconstruction is widely acknowledged as the crucial factor in developing high-performance oxygen evolution reaction (OER) catalysts for water splitting. Herein, a simple one-step corrosion method and magnesium (Mg)-promoted strategy are reported to develop the NiFe-based catalyst with enhanced OER performance. The Mg is introduced in NiFe materials to preparate a "pre-catalyst" Mg-Ni/FeO.

Lattice Strain with Stabilized Oxygen Vacancies Boosts Ceria for Robust Alkaline Hydrogen Evolution Outperforming Benchmark Pt.

Earth-abundant metal oxides are usually considered as stable but catalytically inert toward hydrogen evolution reaction (HER) due to their unfavorable hydrogen intermediate adsorption performance. Herein, a heavy rare earth (Y) and transition metal (Co) dual-doping induced lattice strain and oxygen vacancy stabilization strategy is proposed to boost CeO toward robust alkaline HER. The induced lattice compression and increased oxygen vacancy (O) concentration in CeO synergistically improve the water dissociation on O sites and sequential hydrogen adsorption at activated O-neighboring sites, leading to significantly enhanced HER kinetics.