Origins of complex solvent effects on chemical reactivity and computational tools to investigate them: a review
JJ Varghese, SH Mushrif - Reaction Chemistry & Engineering, 2019 - pubs.rsc.org
Solvents are crucial components in specialty chemical and pharmaceutical industries and in
electrochemical and photoelectrochemical processes, and are increasingly being used in …
electrochemical and photoelectrochemical processes, and are increasingly being used in …
Catalytic transfer hydrogenation of biomass‐derived substrates to value‐added chemicals on dual‐function catalysts: opportunities and challenges
Aqueous‐phase hydrodeoxygenation (APH) of bioderived feedstocks into useful chemical
building blocks is one the most important processes for biomass conversion. However …
building blocks is one the most important processes for biomass conversion. However …
Solvation effects on DFT predictions of ORR activity on metal surfaces
Q Zhang, A Asthagiri - Catalysis Today, 2019 - Elsevier
We present a comparison study between the implicit and explicit solvation approach for
density functional theory (DFT) predictions of the oxygen reduction reaction (ORR) activity …
density functional theory (DFT) predictions of the oxygen reduction reaction (ORR) activity …
Liquid-phase modeling in heterogeneous catalysis
M Saleheen, A Heyden - ACS Catalysis, 2018 - ACS Publications
The notion that solvents can affect the chemical reactivity has been prevalent in the
homogeneous catalysis community, going back as far as 1863. 1 Remarkable changes in …
homogeneous catalysis community, going back as far as 1863. 1 Remarkable changes in …
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 …
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 …
Insights into the roles of water on the aqueous phase reforming of glycerol
Aqueous phase reforming (APR) of sugar alcohol molecules derived from biomass, eg, CxH
(2x+ 2) Ox (aq)+ xH2O→ xCO2 (g)+(2x+ 1) H2 (g), creates hydrogen gas sustainably …
(2x+ 2) Ox (aq)+ xH2O→ xCO2 (g)+(2x+ 1) H2 (g), creates hydrogen gas sustainably …
On the water structure at hydrophobic interfaces and the roles of water on transition-metal catalyzed reactions: A short review
Interest into the roles of water on aqueous phase heterogeneous catalysis is burgeoning.
This short review summarizes the influences of hydrogen bonding on adsorption and how …
This short review summarizes the influences of hydrogen bonding on adsorption and how …
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 …
Machine-Learning-Enabled Thermochemistry Estimator
Modeling adsorbates on single-crystal metals is critical in rational catalyst design and other
research that requires detailed thermochemistry. First-principles simulations via density …
research that requires detailed thermochemistry. First-principles simulations via density …