Product selectivity differences between the electroreduction of CO2 and CO under practical
current densities are a widely encountered phenomenon that is rarely emphasized or …

Electrochemical CO2 reduction reaction (CO2RR) powered by renewable energy provides a
promising route to CO2 conversion and utilization. However, the widely used …

We review the GPAW open-source Python package for electronic structure calculations.
GPAW is based on the projector-augmented wave method and can solve the self-consistent …

Rational regulation of the reaction pathway to produce the desired products is one of the
most significant challenges in the electrochemical CO2 reduction reaction (CO2RR). Herein …

Electrocatalysis, whose reaction venue locates at the catalyst–electrolyte interface, is
controlled by the electron transfer across the electric double layer, envisaging a mechanistic …

Since the seminal works on the application of density functional theory and the
computational hydrogen electrode to electrochemical CO2 reduction (eCO2R) and …

It has been over twenty years since the linear scaling of reaction intermediate adsorption
energies started to coin the fields of heterogeneous and electrocatalysis as a blessing and a …

Nanostructured Cu catalysts have increased the selectivities and geometric activities for
high value C–C coupled (C2) products (ethylene, ethanol, and acetate) in the …

Structures of the electric double layer (EDL) at electrocatalytic interfaces, which are
modulated by the material properties, the electrolyte characteristics (eg, the pH, the types …

The absolute coverage of CO has been a missing piece in the mechanistic puzzle of the CO
reduction reaction (CORR) on Cu. For the first time, we revealed the upper bound of the CO …