Mechanism and regioselectivity of electrophilic aromatic nitration in solution: the validity of the transition state approach
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-017-3561-z
Abstract: The potential energy surfaces in gas phase and in aqueous solution for the nitration of benzene, chlorobenzene, and phenol have been elucidated with density functional theory at the M06-2X/6-311G(d,p) level combined with the polarizable continuum… read more here.
Keywords: nitration; rate determining; transition; solution ... See more keywords
Tailoring the rate-determining step in photocatalysis via localized excess electrons for efficient and safe air cleaning
Sign Up to like & getrecommendations! Published in 2018 at "Applied Catalysis B: Environmental"
DOI: 10.1016/j.apcatb.2018.08.019
Abstract: Abstract Regulating the rate-determining step in photocatalysis is crucial for advancing its application in environmental remediation. However, approaches for tailoring the rate-determining step have been largely overlooked. Herein, Ca-intercalated g-C3N4 is designed as a model… read more here.
Keywords: tailoring rate; rate determining; photocatalysis; determining step ... See more keywords
Searching for the rate determining step of the H2S reaction on Fe (110) surface
Sign Up to like & getrecommendations! Published in 2020 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2020.147470
Abstract: Abstract The adsorption and dissociation of H2S on Fe surface play a key role in carburization condition and a detailed understanding of the kinetics and rate-determining step of this process from an atomistic modeling perspective… read more here.
Keywords: adsorption; rate determining; 110 surface; surface ... See more keywords
The rate-determining term of electrocatalytic reactions with first-order kinetics
Sign Up to like & getrecommendations! Published in 2021 at "Electrochimica Acta"
DOI: 10.1016/j.electacta.2021.139019
Abstract: Abstract The quest to find highly active electrocatalysts for electrochemical energy conversion devices requires mechanistic concepts to guide activity analysis, the most commonly employed ones being the rate-determining step (RDS) and the potential-determining step (PDS).… read more here.
Keywords: rate determining; determining term; reactions first; first order ... See more keywords
Evaluation of rate-determining step of methane hydrate decomposition by measurement of transient heat and mass transfer near solid–gas interface
Sign Up to like & getrecommendations! Published in 2020 at "International Journal of Heat and Mass Transfer"
DOI: 10.1016/j.ijheatmasstransfer.2019.119191
Abstract: Abstract The transient heat and mass transfer near a methane hydrate decomposition interface were quantitatively measured to evaluate the rate-determining factors of dissociation with high spatiotemporal resolution. In this study, we proposed a measurement system… read more here.
Keywords: rate determining; mass transfer; mass; hydrate ... See more keywords
Ternary Deep Eutectic Solvent (DES) with a Regulated Rate-Determining Step for Efficient Recycling of Lithium Cobalt Oxide
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.2c00742
Abstract: Deep eutectic solvents (DESs) have attracted extensive research for their potential applications as leaching solvent to recycle valuable metal elements from spent lithium ion batteries (LIBs). Despite various advantages like being economical and green, the… read more here.
Keywords: rate determining; deep eutectic; des regulated; rate ... See more keywords
Mechanism of Oxygen Evolution Catalyzed by Cobalt Oxyhydroxide: Cobalt Superoxide Species as a Key Intermediate and Dioxygen Release as a Rate-Determining Step.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.0c04867
Abstract: The oxygen evolution reaction (OER) is the performance-limiting half reaction of water splitting, which can be used to produce hydrogen fuel using renewable energies. Whereas a number of transition metal oxide and oxyhydroxide have been… read more here.
Keywords: superoxide species; cobalt oxyhydroxide; rate determining; oxygen evolution ... See more keywords