A prominent role of water in aqueous-phase heterogeneous catalysis is to modify free
energies; however, intuition about how is based largely on pure metal surfaces or even …

Solvent plays an important role in liquid phase heterogeneous catalysis; however, methods
for calculating the free energies of catalytic phenomena at the solid–liquid interface are not …

The interactions between liquid water and hydroxyl species on Pt (111) surfaces have been
intensely investigated due to their importance to fuel cell electrocatalysis. Here we present a …

Converting biomass into sustainable chemicals and energy feed-stocks requires innovative
heterogeneous catalysts, which are able to efficiently work under aqueous conditions …

Solvation can substantially modify the adsorption properties of heterogeneous catalysts.
Although essential for achieving realistic theoretical models, assessing such solvent effects …

Despite progress in theoretical tools, the influence of solvation in heterogeneous catalysis
remains poorly understood and predicted due to the large computational burden. In this …

Liquid–metal interfaces occur in a number of surface processes, and it is fundamentally
important to accurately model them. Herein, it is systematically determined how the …

The liquid water–Pt (111) interface is studied with constant temperature ab initio molecular
dynamics to explore the importance of liquid water dynamics of catalytic reactions such as …

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 …

Prediction of solvation effects on the kinetics of elementary reactions occurring at metal–
water interfaces is of high importance for the rational design of catalysts for the biomass and …