Electrocatalytic nitrate reduction on oxide-derived silver with tunable selectivity to nitrite and ammonia
Removing excess nitrate (NO3–) from waste streams has become a significant
environmental and health topic. However, realizing highly selective NO3–conversion toward …
environmental and health topic. However, realizing highly selective NO3–conversion toward …
Recent advances in the molecular-level understanding of catalytic hydrogenation and oxidation reactions at metal-aqueous interfaces
Solid-aqueous interfaces and their associated phenomena (adsorption, nucleation,
corrosion, catalysis, etc.) are ubiquitous in a multitude of chemical systems linking various …
corrosion, catalysis, etc.) are ubiquitous in a multitude of chemical systems linking various …
Progress in accurate chemical kinetic modeling, simulations, and parameter estimation for heterogeneous catalysis
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 …
qualitatively or even quantitatively accurate prediction of real-world behavior because of …
Enhanced catalytic upgrading of glycerol into high value-added H2 and propanediols: Recent developments and future perspectives
M El Doukkali, A Iriondo, I Gandarias - Molecular Catalysis, 2020 - Elsevier
This paper is a review of the main scientific progresses achieved by the authors in the field
of bioglycerol upgrading. Our research focused on the development of efficient precious …
of bioglycerol upgrading. Our research focused on the development of efficient precious …
Effect of collective dynamics and anharmonicity on entropy in heterogenous catalysis: Building the case for advanced molecular simulations
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 …
consequences on heterogeneous catalysis. Special attention is paid to the role of …
The role of protons and hydrides in the catalytic hydrogenolysis of guaiacol at the ruthenium nanoparticle–water interface
The mechanistic roles of free hydronium ions, surface hydrides, and interfacial protons
during guaiacol hydrodeoxygenation (HDO) on ruthenium nanoparticles have been …
during guaiacol hydrodeoxygenation (HDO) on ruthenium nanoparticles have been …
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 …
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 …
Current developments and future trends in photocatalytic glycerol valorization: process analysis
The rapid advances in biodiesel technologies in recent years and the generation of huge
amounts of glycerol as a by-product have led to a glycerol glut in the market and a significant …
amounts of glycerol as a by-product have led to a glycerol glut in the market and a significant …
Ten facets, one force field: The GAL19 force field for water–noble metal interfaces
Understanding the structure of the water/metal interfaces plays an important role in many
areas ranging from surface chemistry to environmental processes. The size, required phase …
areas ranging from surface chemistry to environmental processes. The size, required phase …