The unprecedented ability of computations to probe atomic-level details of catalytic systems
holds immense promise for the fundamentals-based bottom-up design of novel …

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

Chemical kinetic modeling in heterogeneous catalysis is advancing in its ability to provide
qualitatively or even quantitatively accurate prediction of real-world behavior because of …

We present a perspective on the computational determination of entropy and its effects and
consequences on heterogeneous catalysis. Special attention is paid to the role of …

Species, pathways, and timescales for NH3 production by plasma catalysis over transition-
metal wools are determined by measuring plasma-derived species densities [N, H, and N2 …

The chemical conversion of small molecules such as H2, H2O, O2, N2, CO2, and CH4 to
energy and chemicals is critical for a sustainable energy future. However, the high chemical …

Adsorption processes are often governed by weak interactions for which the estimation of
entropy contributions by means of the harmonic approximation is prone to be inaccurate …

There is wide interest in developing accurate theories for predicting rates of chemical
reactions that occur at metal surfaces, especially for applications in industrial catalysis …

We report accurate time-resolved measurements of NH3 desorption from Pt (111) and Pt
(332) and use these results to determine elementary rate constants for desorption from …

Aqueous solvation free energies of adsorption have recently been measured for phenol
adsorption on Pt (111). Endergonic solvent effects of∼ 1 eV suggest solvents dramatically …