Adopting low-index single-crystal surfaces as models for metal nanoparticle catalysts has
been questioned by the experimental findings of adsorbate-induced formation of …

Electronic structure calculations represent an essential complement of experiments to
characterize single‐atom catalysts (SACs), consisting of isolated metal atoms stabilized on a …

The photocatalytic reduction of CO2 into solar fuels by using semiconductor photocatalysts
is one of the most promising approaches in terms of pollution control as well as renewable …

Metal nanoparticles (NPs) are widely used in heterogeneous catalysis. Their performance in
catalytic reactions is closely related to the shape, surface structure, and composition. In the …

Single atom alloy catalysts offer possibilities to obtain turnover frequencies and selectivities
unattainable by their monometallic counterparts. One example is direct formation of H2O2 …

Metal oxides have structurally complex surfaces on which a variety of adsorption site types
can occur, including cation sites, anion sites, oxygen vacancy sites, and Brønsted acid sites …

The traditional trial-and-error approach can no longer meet the surging demand for
developing catalysts to address the grand challenges of energy and environment, while …

Lateral interactions between adsorbates introduce coverage dependence into adsorption
energies and activation barriers of surface reactions. Lattice-based kinetic Monte Carlo …

The temporal evolution at the catalyst surface is a result of an intricate interplay between all
involved microscopic events such as adsorption, desorption, diffusion, and bond …

We present a probabilistic microkinetic modeling (MKM) framework that incorporates the
short-ranged order (SRO) evolution for adsorbed species (adspecies) on a catalyst surface …