The importance of lateral adsorbate interactions cannot be overstated in describing surface
reaction kinetics. To realize the goal of operando computational modeling of catalytic …

While hydrogen pipelines have attracted increased attention, safety of the pipelines has
been a concern in terms of hydrogen embrittlement (HE) occurring upon hydrogen atom (H) …

Pipelines provide an economic and efficient means for hydrogen transport, contributing to
accelerated realization of a full-scale hydrogen economy. Dissociative adsorption of …

Single-site copper-based catalysts have shown remarkable activity and selectivity for a
variety of reactions. However, deactivation by sintering in high-temperature reducing …

Electroreduction of CO2 to fuels (eg, CO) catalyzed by transition metal catalysts is a
promising approach to mitigate global warming issues, but it has limitations of low catalytic …

Pipelines provide an efficient and economical method for hydrogen transportation with a
high capacity over wide ranges and long distances, contributing to accelerated realization of …

We have quantified the C–C lateral interactions on Fe (100) using a density functional theory
(DFT)-parameterized lattice gas cluster expansion (LG CE) model trained using 265 unique …

The cluster expansion model (CEM) provides a powerful computational framework for rapid
estimation of configurational properties in disordered systems. However, the traditional CEM …

Catalytic reactions of biomass-derived phenolics and H 2 occur on transition metal surfaces
via competitive C–O cleavage and ring saturation pathways, with both requiring multiple …

In multicomponent lattice problems, for example, in alloys and at crystalline surfaces and
interfaces, atomic arrangements exhibit spatial correlations that dictate the kinetic and …