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 design of heterogeneous catalysts relies on understanding the fundamental surface
kinetics that controls catalyst performance, and microkinetic modeling is a tool that can help …

Electrocatalytic reduction is a promising approach to remediate nitrate (NO3–), one of the
world's most widespread water pollutants. In the present work, we elucidate activity and …

Higher alcohols are important compounds with widespread applications in the chemical,
pharmaceutical and energy sectors. Currently, they are mainly produced by sugar …

Pd/CeO 2 is an active component in emission control catalysts for CO oxidation.
Nanostructured CeO 2 powders can be prepared in the form of rods exposing predominantly …

Energy storage solutions are a vital component of the global transition toward renewable
energy sources. The power-to-gas (PtG) concept, which stores surplus renewable energy in …

Synthesis gas (CO+ H2) conversion is a promising route to converting coal, natural gas, or
biomass into synthetic liquid fuels. Rhodium has long been studied as it is the only …

We present results of ab initio electronic structure and molecular dynamics simulations
(AIMD), as well as a microkinetic model of CO oxidation catalyzed by TiO2 supported Au …

We present a perspective on the computational determination of entropy and its effects and
consequences on heterogeneous catalysis. Special attention is paid to the role of …

Doping CeO2 with Pd atoms has been associated with catalytic CO oxidation, but current
surface models do not allow CO adsorption. Here, we report a new structure of Pd-doped …