Differences in solvation thermodynamics of oxygenates at Pt/Al2O3 perimeter versus Pt (111) terrace sites
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 …
energies; however, intuition about how is based largely on pure metal surfaces or even …
Free energies of catalytic species adsorbed to Pt (111) surfaces under liquid solvent calculated using classical and quantum approaches
X Zhang, RS DeFever, S Sarupria… - Journal of chemical …, 2019 - ACS Publications
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 …
for calculating the free energies of catalytic phenomena at the solid–liquid interface are not …
Structure and energetics of liquid water–hydroxyl layers on Pt (111)
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 …
intensely investigated due to their importance to fuel cell electrocatalysis. Here we present a …
Can microsolvation effects be estimated from vacuum computations? A case-study of alcohol decomposition at the H 2 O/Pt (111) interface
B Schweitzer, SN Steinmann, C Michel - Physical Chemistry Chemical …, 2019 - pubs.rsc.org
Converting biomass into sustainable chemicals and energy feed-stocks requires innovative
heterogeneous catalysts, which are able to efficiently work under aqueous conditions …
heterogeneous catalysts, which are able to efficiently work under aqueous conditions …
Capturing Solvation Effects at a Liquid/Nanoparticle Interface by Ab Initio Molecular Dynamics: Pt201 Immersed in Water
RF de Morais, T Kerber, F Calle‐Vallejo, P Sautet… - Small, 2016 - Wiley Online Library
Solvation can substantially modify the adsorption properties of heterogeneous catalysts.
Although essential for achieving realistic theoretical models, assessing such solvent effects …
Although essential for achieving realistic theoretical models, assessing such solvent effects …
Group additivity for aqueous phase thermochemical properties of alcohols on Pt (111)
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 …
remains poorly understood and predicted due to the large computational burden. In this …
Evaluating solvent effects at the aqueous/Pt (111) interface
SK Iyemperumal, NA Deskins - ChemPhysChem, 2017 - Wiley Online Library
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 …
important to accurately model them. Herein, it is systematically determined how the …
OH formation and H 2 adsorption at the liquid water–Pt (111) interface
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 …
dynamics to explore the importance of liquid water dynamics of catalytic reactions such as …
Liquid-phase effects on adsorption processes in heterogeneous catalysis
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 …
adsorption on Pt (111). Endergonic solvent effects of∼ 1 eV suggest solvents dramatically …
Computational investigation of aqueous phase effects on the dehydrogenation and dehydroxylation of polyols over Pt (111)
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 …
water interfaces is of high importance for the rational design of catalysts for the biomass and …