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A comprehensive study of the influence of non-covalent interactions on electron density redistribution during the reaction between acetic acid and methylamine.
J Mol Model
January 2025
Sorbonne Université, CNRS, "De la Molécule aux Nano-Objets : Réactivité, Interactions et Spectroscopies", MONARIS, UMR 8233, 4 Place Jussieu, Paris, 75005, France.
Context: A chemical reaction can be described, from a physicochemical perspective, as a redistribution of electron density. Additionally, non-covalent interactions locally modify the electron density distribution. This study aims to characterize the modification of reactivity caused by the presence of non-covalent interactions such as hydrogen bonds, in a reaction involving the formation of two bonds and the breaking of two others: CH₃COOH + NH₂CH₃ → CH₃CONHCH₃.
View Article and Find Full Text PDFGraphene-based single-atom catalysts for electrochemical CO reduction: unraveling the roles of metals and dopants in tuning activity.
Phys Chem Chem Phys
January 2025
Department of Chemical Engineering, Northeastern University, Boston, Massachusetts, 02115, USA.
Discovering electrocatalysts that can efficiently convert carbon dioxide (CO) to valuable fuels and feedstocks using excess renewable electricity is an emergent carbon-neutral technology. A single metal atom embedded in doped graphene, , single-atom catalyst (SAC), possesses high activity and selectivity for electrochemical CO reduction (COR) to CO, yet further reduction to hydrocarbons is challenging. Here, using density functional theory calculations, we investigate stability and reactivity of a broad SAC chemical space with various metal centers (3d transition metals) and dopants (2p dopants of B, N, O; 3p dopants of P, S) as electrocatalysts for COR to methane and methanol.
View Article and Find Full Text PDFControlled reconstruction of metal-organic frameworks coordination environment tuning as oxygen evolution electrocatalysts.
Dalton Trans
January 2025
Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunming, China.
During the oxygen evolution reaction (OER), metal-organic framework (MOF) catalysts undergo structural reorganization, a phenomenon that is still not fully comprehended. Additionally, designing MOFs that undergo structural reconstruction to produce highly active OER catalysts continues to pose significant challenges. Herein, a bimetallic MOF (CoNi-MOF) with carboxylate oxygen and pyridine nitrogen coordination has been synthesized and its reconstruction behavior has been analyzed.
View Article and Find Full Text PDFDefect-Induced Electron Localization Promotes D2O Dissociation and Nitrile Adsorption for Deuterated Amines.
Angew Chem Int Ed Engl
January 2025
Tianjin University, Department of Chemistry, #92, Weijin Road, Nankai District, Department of Chemistry, School of Science, Tianjin University, 300072, Tianjin, CHINA.
Electrochemical reductive deuteration of nitriles is a promising strategy for synthesizing deuterated amines with D2O as the deuterated source. However, this reaction suffers from high overpotentials owing to the sluggish D2O dissociation kinetics and high thermodynamic stability of the C≡N triple bond. Here, low-coordinated copper (LC-Cu) is designed to decrease the overpotential for the electrosynthesis of the precursor of Melatonin-d4, 5-methoxytryptamine-d4, by 100 mV with a 68% yield (Faraday efficiency), which is 4 times greater than that of high-coordinated copper (HC-Cu).
View Article and Find Full Text PDFNanozymes with Modulable Inhibition Transfer Pathways for Thiol and Cell Identification.
Anal Chem
January 2025
Institute of Molecular Metrology, College of Chemistry and Chemical Engineering, Qingdao University, Qingdao 266071, P. R. China.
The elementary mechanism and site studies of nanozyme-based inhibition reactions are ambiguous and urgently require advanced nanozymes as mediators to elucidate the inhibition effect. To this end, we develop a class of nanozymes featuring single Cu-N catalytic configurations and B-O sites as binding configurations on a porous nitrogen-doped carbon substrate (B/Cu) for inducing modulable inhibition transfer at the atomic level. The full redistribution of electrons across the Cu-N sites, induced by B-O sites incorporation, yields B/Cu with enhanced peroxidase-like activity versus Cu.
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