Atomistic simulation of the electrochemical double layer is an ambitious undertaking,
requiring quantum mechanical description of electrons, phase space sampling of liquid …

Selective hydrogenation of α, β-unsaturated aldehydes to unsaturated alcohols is a
challenging class of reactions, yielding valuable intermediates for the production of …

Hydrazine‐assisted water electrolysis offers a feasible path for low‐voltage green hydrogen
production. Herein, the design and synthesis of ultrathin RhRu0. 5‐alloy wavy nanowires as …

It is a considerably promising strategy to produce fuels and high‐value chemicals through
an electrochemical conversion process in the green and sustainable energy systems …

Electrochemical reduction of CO2 has the potential to reduce greenhouse gas emissions
while providing energy storage and producing chemical feedstocks. A mechanistic …

Methane undergoes highly facile C–H bond cleavage on the stoichiometric IrO2 (110)
surface. From temperature-programmed reaction spectroscopy experiments, we found that …

The atomic scale structure of the active sites in heterogeneous catalysts is central to their
reactivity and selectivity. Therefore, understanding active site stability and evolution under …

Catalysis informatics is a distinct subfield that lies at the intersection of cheminformatics and
materials informatics but with distinctive challenges arising from the dynamic, surface …

Chemical kinetic modeling in heterogeneous catalysis is advancing in its ability to provide
qualitatively or even quantitatively accurate prediction of real-world behavior because of …

Electrified interfaces play a prime role in energy technologies, from batteries and capacitors
to heterogeneous electrocatalysis. The atomistic understanding and modeling of these …