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 …
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 …
Cation-Induced Interfacial Hydrophobic Microenvironment Promotes the C–C Coupling in Electrochemical CO2 Reduction
The electrochemical carbon dioxide reduction reaction (CO2RR) toward C2 products is a
promising way for the clean energy economy. Modulating the structure of the electric double …
promising way for the clean energy economy. Modulating the structure of the electric double …
Phenomena affecting catalytic reactions at solid–liquid interfaces
Interest in liquid-phase reactions over heterogeneous catalysts is growing rapidly, partially
because of the desire to find efficient methods for biomass conversion to renewable fuels …
because of the desire to find efficient methods for biomass conversion to renewable fuels …
Solvation at metal/water interfaces: An ab initio molecular dynamics benchmark of common computational approaches
Determining the influence of the solvent on electrochemical reaction energetics is a central
challenge in our understanding of electrochemical interfaces. To date, it is unclear how well …
challenge in our understanding of electrochemical interfaces. To date, it is unclear how well …
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 …
The application of QM/MM simulations in heterogeneous catalysis
The QM/MM simulation method is provenly efficient for the simulation of biological systems,
where an interplay of extensive environment and delicate local interactions drives a process …
where an interplay of extensive environment and delicate local interactions drives a process …
Insight into the solvent effects on ethanol oxidation on Ir (100)
Solvent effects have always been a non-negligible factor for aqueous catalytic reactions,
though few studies have been devoted towards the molecular understanding and impact of …
though few studies have been devoted towards the molecular understanding and impact of …
Adsorption energies of oxygenated aromatics and organics on rhodium and platinum in aqueous phase
Accurately predicting adsorption energies of oxygenated aromatic and organic molecules on
metal catalysts in the aqueous phase is challenging despite its relevance to many catalytic …
metal catalysts in the aqueous phase is challenging despite its relevance to many catalytic …
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 …