First-principles-based multiscale models are ever more successful in addressing the wide
range of length and time scales over which material–function relationships evolve in …

The water gas shift (WGS) reaction is a standard reaction that is widely used in industrial
hydrogen production and removal of carbon monoxide. The improved catalytic performance …

Metal promotion is broadly applied to enhance the performance of heterogeneous catalysts
to fulfill industrial requirements. Still, generating and quantifying the effect of the promoter …

CO2 (CO) hydrogenation presents the widest route to synthesis of various valuable organic
molecules, but precise carbon–carbon coupling control to targeted products along with the …

Indium oxide has emerged as a highly effective catalyst for methanol synthesis by direct CO
2 hydrogenation. Aiming at gathering a deeper fundamental understanding, mechanistic …

Tuning the atomic interface configuration of noble metals (NMs) and transition-metal oxides
is an effective straightforward yet challenging strategy to modulate the activity and stability of …

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

The electrocatalytic CO2 reduction (eCO2R) reaction powered by renewable electricity
holds promise for the sustainable production of multi-carbon chemicals and fuels. On Cu …

Autonomous computations that rely on automated reaction network elucidation algorithms
may pave the way to make computational catalysis on a par with experimental research in …

Transitional metal dichalcogenides (TMDs) hold great potential as promising rechargeable
battery anodes owing to their abundant electrochemical active sites and high specific …