Selective catalytic oxidation plays a crucial role in both fine chemical and petrochemical
industries for the production of significant intermediates, however, it remains challenging to …

This review article is intended as a practical guide for newcomers to the field of kinetic Monte
Carlo (KMC) simulations, and specifically to lattice KMC simulations as prevalently used for …

Heterogeneous catalysis is at the heart of chemistry. New theoretical methods based on
machine learning (ML) techniques that emerged in recent years provide a new avenue to …

Propylene oxide (PO) is a versatile chemical, mainly used in the synthesis of polyurethane
plastics. Propylene epoxidation using molecular oxygen could replace the tedious current …

Kinetic Monte Carlo (KMC) simulations in combination with first-principles (1p)-based
calculations are rapidly becoming the gold-standard computational framework for bridging …

Ag-catalysed ethene epoxidation is the only viable route for making ethene oxide (EO) in
industry, but the active site remains elusive due to the lack of tools to probe this reaction …

Ethylene oxidation by Ag catalysts has been extensively investigated over the past few
decades, but many key fundamental issues about this important catalytic system are still …

We employed machine learning-augmented density functional theory (DFT) thermodynamic
calculations to assess the stability of different AgO x structures under catalytic ethylene …

The catalytic dehydrogenation of light alkanes over Pt catalysts is generally accepted to
follow a reverse Horiuti–Polanyi mechanism. Using a microkinetic analysis in combination …

The nature of surface oxygen species on/in a silver powder catalyst and their reactivity with
ethylene were systematically investigated with multiple spectroscopies and DFT …