scholarly journals The importance of grand-canonical quantum mechanical methods to describe the effect of electrode potential on the stability of intermediates involved in both electrochemical CO2 reduction and hydrogen evolution

2018 ◽  
Vol 20 (4) ◽  
pp. 2549-2557 ◽  
Author(s):  
Haochen Zhang ◽  
William A. Goddard ◽  
Qi Lu ◽  
Mu-Jeng Cheng
Keyword(s):  
Electrode Potential ◽  
Co2 Reduction ◽  
Quantum Mechanical ◽  
Electrochemical Co2 Reduction ◽  
Mechanical Methods ◽  
Constant Potential ◽  
The Stability ◽  
Grand Canonical ◽  
Canonical Quantum ◽  
Constant Charge

Grand canonical quantum mechanics was employed to investigate intermediates of CO2ER under constant potential instead of constant charge.

scholarly journals Steric effects vs electron delocalization: a new look into stability of diastereomers, conformers and constitutional Isomers

2021 ◽  
Author(s):  
Sopanant Datta ◽  
Taweetham Limpanuparb
Keyword(s):  
Quantum Chemical ◽  
Electron Delocalization ◽  
Steric Effects ◽  
Quantum Mechanical ◽  
Quantum Chemical Investigation ◽  
Mechanical Methods ◽  
Qualitative Models ◽  
The Stability ◽  
Stable Forms ◽  
Meta Isomer

A quantum chemical investigation of the stability of compounds with identical formulas was carried out on 23 classes of compounds made of C, N, P, O, S atoms as core structures and halogens H, F, Cl, Br, I as substituents. All possible structures were generated and investigated by quantum mechanical methods. The prevalence of formula in which its <i>Z</i> configuration, <i>gauche</i> conformation and meta isomer are the most stable forms is calculated and discussed. Quantitative and qualitative models to explain the stability of the 23 classes of halogenated compounds were also proposed.<br>

scholarly journals Steric effects vs. electron delocalization: a new look into stability of diastereomers, conformers and constitutional Isomers

2021 ◽  
Author(s):  
Sopanant Datta ◽  
Taweetham Limpanuparb
Keyword(s):  
Quantum Chemical ◽  
Chemical Investigation ◽  
Electron Delocalization ◽  
Steric Effects ◽  
Quantum Mechanical ◽  
Stable Form ◽  
Quantum Chemical Investigation ◽  
Mechanical Methods ◽  
Qualitative Models ◽  
The Stability

<div> <p>A quantum chemical investigation of the stability of compounds with identical formulas was carried out on 23 classes of compounds made of C, N, P, O, S atoms as core structures and halogens H, F, Cl, Br, I as substituents. All possible structures were generated and investigated by quantum mechanical methods. The prevalence of a formula in which its <i>Z</i> configuration, <i>gauche</i> conformation or <i>meta</i> isomer is the most stable form is calculated and discussed. Quantitative and qualitative models to explain the stability of 23 classes of halogenated compounds were also proposed.</p></div>

Evaluating the stability and activity of dilute Cu-based alloys for electrochemical CO2 reduction

2021 ◽  
Vol 155 (11) ◽  
pp. 114702
Author(s):  
Stephen E. Weitzner ◽  
Sneha A. Akhade ◽  
Ajay R. Kashi ◽  
Zhen Qi ◽  
Aya K. Buckley ◽  
...  
Keyword(s):  
Co2 Reduction ◽  
Electrochemical Co2 Reduction ◽  
The Stability

scholarly journals Steric effects vs electron delocalization: a new look into stability of diastereomers, conformers and constitutional Isomers

2021 ◽  
Author(s):  
Sopanant Datta ◽  
Taweetham Limpanuparb
Keyword(s):  
Quantum Chemical ◽  
Electron Delocalization ◽  
Steric Effects ◽  
Quantum Mechanical ◽  
Quantum Chemical Investigation ◽  
Mechanical Methods ◽  
Qualitative Models ◽  
The Stability ◽  
Stable Forms ◽  
Meta Isomer

A quantum chemical investigation of the stability of compounds with identical formulas was carried out on 23 classes of compounds made of C, N, P, O, S atoms as core structures and halogens H, F, Cl, Br, I as substituents. All possible structures were generated and investigated by quantum mechanical methods. The prevalence of formula in which its <i>Z</i> configuration, <i>gauche</i> conformation and meta isomer are the most stable forms is calculated and discussed. Quantitative and qualitative models to explain the stability of the 23 classes of halogenated compounds were also proposed.<br>

scholarly journals A Water-Soluble Sodium Pectate Complex with Copper as an Electrochemical Catalyst for Carbon Dioxide Reduction

Molecules ◽  
2021 ◽  
Vol 26 (18) ◽  
pp. 5524
Author(s):  
Kirill V. Kholin ◽  
Mikhail N. Khrizanforov ◽  
Vasily M. Babaev ◽  
Guliya R. Nizameeva ◽  
Salima T. Minzanova ◽  
...  
Keyword(s):  
Co2 Reduction ◽  
Reduction Reaction ◽  
Water Soluble ◽  
Molecular Catalyst ◽  
Electrochemical Catalyst ◽  
Highly Active ◽  
Electrochemical Co2 Reduction ◽  
The Stability ◽  
Molecular Catalysts ◽  
Co2 Reduction Reaction

A selective noble-metal-free molecular catalyst has emerged as a fruitful approach in the quest for designing efficient and stable catalytic materials for CO2 reduction. In this work, we report that a sodium pectate complex of copper (PG-NaCu) proved to be highly active in the electrocatalytic conversion of CO2 to CH4 in water. Stability and selectivity of conversion of CO2 to CH4 as a product at a glassy carbon electrode were discovered. The copper complex PG-NaCu was synthesized and characterized by physicochemical methods. The electrochemical CO2 reduction reaction (CO2RR) proceeds at −1.5 V vs. Ag/AgCl at ~10 mA/cm2 current densities in the presence of the catalyst. The current density decreases by less than 20% within 12 h of electrolysis (the main decrease occurs in the first 3 h of electrolysis in the presence of CO2). This copper pectate complex (PG-NaCu) combines the advantages of heterogeneous and homogeneous catalysts, the stability of heterogeneous solid materials and the performance (high activity and selectivity) of molecular catalysts.

An NADH-Inspired Redox Mediator Strategy to Promote Second-Sphere Electron and Proton Transfer for Cooperative Electrochemical CO2 Reduction Catalyzed by Iron Porphyrin

2020 ◽  
Author(s):  
Peter T. Smith ◽  
Sophia Weng ◽  
Christopher Chang
Keyword(s):  
Proton Transfer ◽  
Co2 Reduction ◽  
Iron Porphyrin ◽  
Redox Mediators ◽  
Reservoir Properties ◽  
Proton Reduction ◽  
Electrochemical Co2 Reduction ◽  
Starting Point ◽  
Rate Improvement ◽  
Molecular Catalysts

We present a bioinspired strategy for enhancing electrochemical carbon dioxide reduction catalysis by cooperative use of base-metal molecular catalysts with intermolecular second-sphere redox mediators that facilitate both electron and proton transfer. Functional synthetic mimics of the biological redox cofactor NADH, which are electrochemically stable and are capable of mediating both electron and proton transfer, can enhance the activity of an iron porphyrin catalyst for electrochemical reduction of CO<sub>2</sub> to CO, achieving a 13-fold rate improvement without altering the intrinsic high selectivity of this catalyst platform for CO<sub>2</sub> versus proton reduction. Evaluation of a systematic series of NADH analogs and redox-inactive control additives with varying proton and electron reservoir properties reveals that both electron and proton transfer contribute to the observed catalytic enhancements. This work establishes that second-sphere dual control of electron and proton inventories is a viable design strategy for developing more effective electrocatalysts for CO<sub>2</sub> reduction, providing a starting point for broader applications of this approach to other multi-electron, multi-proton transformations.

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