Influence of solvent structure and hydrogen bonding on catalysis at solid–liquid interfaces
Solvent molecules interact with reactive species and alter the rates and selectivities of
catalytic reactions by orders of magnitude. Specifically, solvent molecules can modify the …
catalytic reactions by orders of magnitude. Specifically, solvent molecules can modify the …
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 …
Carboxylic Acid Decarbonylation on Nickel: The Critical Role of the Acid Binding Geometry
Although renewable energy sources like solar and wind provide alternatives to fossil fuels
for electricity generation, liquid transportation fuels are still required for marine and aviation …
for electricity generation, liquid transportation fuels are still required for marine and aviation …
Effects of solvents on adsorption energies: a general bond-additivity model
While a vast body of knowledge exists about adsorption energies of catalytic reaction
intermediates on solid surfaces in gas or vacuum conditions based on experimental studies …
intermediates on solid surfaces in gas or vacuum conditions based on experimental studies …
[HTML][HTML] Unravelling competitive adsorption phenomena in the aqueous phase reforming of carboxylic acids on Pt catalysts: An experimental and theoretical study
Biorefinery-derived wastewater is considered a valuable source of energy and chemicals
thanks to its organic loading. However, it is constituted by different compounds which …
thanks to its organic loading. However, it is constituted by different compounds which …
Understanding the influence of solvents on the Pt-catalyzed hydrodeoxygenation of guaiacol
Bio-oil derived from fast pyrolysis of lignocellulosic biomass needs to be deoxygenated to
become a substitute for petroleum fuels. Here, we study the hydrodeoxygenation …
become a substitute for petroleum fuels. Here, we study the hydrodeoxygenation …
Dependency of solvation effects on metal identity in surface reactions
Solvent interactions with adsorbed moieties involved in surface reactions are often believed
to be similar for different metal surfaces. However, solvents alter the electronic structures of …
to be similar for different metal surfaces. However, solvents alter the electronic structures of …
Investigation of Ethane Dehydrogenation and Hydrogenolysis on Pt (111), Pt (211), and Pt (100): Bayesian Quantification and Correction of DFT-Based Enthalpic and …
Computational investigations of heterogeneously catalyzed reactions using density
functional theory (DFT) are often inaccurate, largely due to uncertainties in the choice of DFT …
functional theory (DFT) are often inaccurate, largely due to uncertainties in the choice of DFT …
Ambient-pressure X-ray photoelectron spectroscopy study of acetic acid thermal decomposition on Pd (111)
Acetic acid on Pd (111) is an excellent model system to study the effect of water on thermal
decomposition of fatty acids and other oxygenates. Acetic acid is a simple molecule that has …
decomposition of fatty acids and other oxygenates. Acetic acid is a simple molecule that has …
Computational Investigation of the Catalytic Hydrodeoxygenation of Propanoic Acid over a Cu (111) Surface
Cu-based alloy catalysts have recently been investigated experimentally for the
hydrodeoxygenation (HDO) of biomass-derived organic acids. Here, the HDO of propanoic …
hydrodeoxygenation (HDO) of biomass-derived organic acids. Here, the HDO of propanoic …