Recent progress and prospects in catalytic water treatment
Presently, conventional technologies in water treatment are not efficient enough to
completely mineralize refractory water contaminants. In this context, the implementation of …
completely mineralize refractory water contaminants. In this context, the implementation of …
Reactions in water involving the “On‐Water” mechanism
T Kitanosono, S Kobayashi - Chemistry–A European Journal, 2020 - Wiley Online Library
Ever‐evolving catalyst advances in synthetic protocols using water as a reaction medium
have enriched the understanding of sustainable organic chemistry. Because conventional …
have enriched the understanding of sustainable organic chemistry. Because conventional …
Facilitating two-electron oxygen reduction with pyrrolic nitrogen sites for electrochemical hydrogen peroxide production
Electrocatalytic hydrogen peroxide (H2O2) production via the two-electron oxygen reduction
reaction is a promising alternative to the energy-intensive and high-pollution anthraquinone …
reaction is a promising alternative to the energy-intensive and high-pollution anthraquinone …
Theoretical advances in understanding and designing the active sites for hydrogen evolution reaction
As a fundamental step of water splitting and a stepping stone toward exploring other
multielectron transfer processes, the electrocatalytic hydrogen evolution reaction (HER) is …
multielectron transfer processes, the electrocatalytic hydrogen evolution reaction (HER) is …
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 …
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 …
Mechanism and Active Species in NH3 Dehydrogenation under an Electrochemical Environment: An Ab Initio Molecular Dynamics Study
The electrochemical ammonia oxidation reaction (AOR) has attracted considerable attention
in the past decades. However, the AOR mechanism on the electrode surface is still …
in the past decades. However, the AOR mechanism on the electrode surface is still …
Substantial improvement of electrocatalytic predictions by systematic assessment of solvent effects on adsorption energies
Electrocatalytic activities are largely determined by the interplay of adsorbates with
substrates and solvents. Although capturing the interactions of those three components is …
substrates and solvents. Although capturing the interactions of those three components is …
Advances and challenges in modeling solvated reaction mechanisms for renewable fuels and chemicals
Y Basdogan, AM Maldonado… - Wiley Interdisciplinary …, 2020 - Wiley Online Library
We provide a critical overview of progress and challenges in computationally modeling
multistep reaction mechanisms relevant for catalysis and electrocatalysis. We first discuss …
multistep reaction mechanisms relevant for catalysis and electrocatalysis. We first discuss …