For nearly a century, the Fischer–Tropsch (FT) reaction has been subject of intense debate.
Various molecular views on the active sites and on the reaction mechanism have been …

The unprecedented ability of computations to probe atomic-level details of catalytic systems
holds immense promise for the fundamentals-based bottom-up design of novel …

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 …

Density functional theory predictions of binding energies and reaction barriers provide
invaluable data for analyzing chemical transformations in heterogeneous catalysis. For high …

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 …

Electrocatalysis undeniably offers noteworthy improvements to future energy conversion and
storage technologies, such as fuel cells, water electrolyzers, and metal–air batteries. The …

A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in
condensed matter, materials physics, chemistry, and biology is reviewed. The insights that …

Understanding the structural dynamics of a catalyst under reaction conditions is challenging
but crucial regarding catalyst design. Here, by a combination of in situ/operando …

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 …