Modern lean-operated internal combustion engines running on natural gas, biogas or
methane produced from wind or solar energy are highly fuel-efficient and can greatly …

Thermophysical properties of adsorbates and gas-phase species define the free energy
landscape of heterogeneously catalyzed processes and are pivotal for an atomistic …

Autonomous reaction network exploration algorithms offer a systematic approach to explore
mechanisms of complex chemical processes. However, the resulting reaction networks are …

Bimetallic catalysts Pt–M/Ti were prepared by introducing various dopants (M= Mn, Fe, Co,
Cu, Ce, Mo) into Pt/Ti with ultralow loadings (0.5 wt% M) and compared in CO oxidation in …

The study presents an ab‐initio based framework for the automated construction of
microkinetic mechanisms considering correlated uncertainties in all energetic parameters …

Enthalpies of formation of adsorbates are crucial parameters in the microkinetic modeling of
heterogeneously catalyzed reactions since they quantify the stability of intermediates on the …

CO 2 methanation via the Sabatier reaction with (green) H 2 is promising due to its role in
achieving a carbon–neutral energy balance in the context of Power-to-Gas technologies …

Microkinetic modeling is a widely used tool in the domain of heterogeneous catalysis to gain
valuable insights about the fundamental surface kinetics, crucial to designing improved …

The open-source Reaction Mechanism Generator (RMG) has been enhanced with new
features to handle multidentate adsorbates. New reaction families have been added based …

Accurate and complete microkinetic models (MKMs) are powerful for anticipating the
behavior of complex chemical systems at different operating conditions. In heterogeneous …