The hydrogen evolution reaction (HER) plays an important role in electrocatalytic water
splitting. Despite the progress on the development of HER catalysts, the dynamic evolution …

Predicting the rate constants of elementary reaction steps is key for the computational
modeling of catalytic processes. Within transition state theory (TST), this requires an …

Catalyst discovery is paramount to support access to energy and key chemical feedstocks in
a post fossil fuel era. Exhaustive computational searches of large material design spaces …

Hydrogenation of CO2 to ethanol is a promising process among various CO2 valorization
processes. However, this process is challenging due to the difficulty of steering the …

Fischer–Tropsch synthesis converts CO and H2 to long-chain hydrocarbons. The reaction
mechanism, a combination of C–O scission, C–C coupling, and hydrogenation steps, and …

Mean-field microkinetic models (MKMs) are appealing for their relatively facile construction,
computational tractability, and high-throughput catalyst screening capabilities. As such, they …

Supported Rh single-atoms and clusters on CeO2, MgO, and ZrO2 were investigated as
catalysts for hydroformylation of ethylene to propionaldehyde and CO hydrogenation to …

Comparisons to experiments are important when developing kinetic models based on
density functional theory (DFT) calculations. The comparisons are, however, often …

Sampling high-coverage configurations and predicting adsorbate-adsorbate interactions on
surfaces are highly relevant to understand realistic interfaces in heterogeneous catalysis …

Improving both activity and selectivity of C2 oxygenate (C2-oxy) over Rh catalysts is
challenging. Experimental results have shown that the C2-oxy yield over pure Rh catalysts …