Production of Volatile Species during the Oscillatory Electro-oxidation of Small Organic Molecules

2014 ◽  
Vol 118 (31) ◽  
pp. 17699-17709 ◽  
Author(s):  
M. V. F. Delmonde ◽  
M. A. Nascimento ◽  
R. Nagao ◽  
D. A. Cantane ◽  
F. H. B. Lima ◽  
...  
Keyword(s):  
Organic Molecules ◽  
Volatile Species ◽  
Small Organic Molecules ◽  
Electro Oxidation

Dual functioning porous catalysts: Robust electro-oxidation of small organic molecules and water electrolysis at bimetallic Ni/Cu foam

2021 ◽  
Author(s):  
Mohamed R. Rizk ◽  
Muhammad G. Gamal ◽  
Amina Mazhar ◽  
Mohamed El-Deab ◽  
Bahgat El-Anadouli
Keyword(s):  
Thin Layer ◽  
Organic Molecules ◽  
Water Electrolysis ◽  
Single Step ◽  
Hydrogen Bubble ◽  
Small Organic Molecules ◽  
Porous Catalysts ◽  
Electro Oxidation ◽  
Bubble Template ◽  
Cu Foam

In this work, we report a single-step preparation of porous Ni-based foams thin layer atop Cu substrate via a facile dynamic hydrogen bubble template technique (DHBT). The prepared porous Ni-based...

scholarly journals On the electro-oxidation of small organic molecules: towards a fuel cell catalyst testing platform

2021 ◽  
Author(s):  
Damin Zhang ◽  
Jia Du ◽  
Jonathan Quinson ◽  
Matthias Arenz
Keyword(s):  
Fuel Cells ◽  
Fuel Cell ◽  
Formic Acid ◽  
Organic Molecules ◽  
Gas Diffusion ◽  
Gas Diffusion Electrode ◽  
Proton Exchange ◽  
Electrochemical Cells ◽  
Small Organic Molecules ◽  
Electro Oxidation

The electrocatalytic oxidation of small organic compounds such as methanol or formic acid has been the subject of numerous investigations in the last decades. The motivation for these studies is often their use as fuel in so-called direct methanol or direct formic acid fuel cells, promising alternatives to hydrogen-fueled proton exchange membrane fuel cells. The fundamental research spans from screening studies to identify the best performing catalyst materials to detailed mechanistic investigations of the reaction pathway. These investigations are commonly performed in standard three electrode electrochemical cells with a liquid supporting electrolyte to which the methanol or formic acid is added. In fuel cell devices, however, no liquid electrolyte will be present, instead membrane electrolytes are used. The question therefore arises, to which extend results from conventional electrochemical cells can be extrapolated to conditions found in fuel cells. We previously developed a gas diffusion electrode setup to mimic “real-life” reaction conditions and study electrocatalysts for oxygen gas reduction or water splitting. It is here demonstrated that the setup is also suitable to investigate the properties of catalysts for the electro-oxidation of small organic molecules. Using the gas diffusion electrode setup, it is seen that employing a catalyst - membrane electrolyte interface as compared to conventional electrochemical cells can lead to significantly different catalyst performances. Therefore, it is recommended to implement gas diffusion electrode setups for the investigation of the electro-oxidation of small organic molecules.

Electro-oxidation of small organic molecules on well-characterized PtRu alloys

1994 ◽  
Vol 39 (11-12) ◽  
pp. 1825-1832 ◽  
Author(s):  
Hubert A. Gasteiger ◽  
Nenad Marković ◽  
Philip N. Ross ◽  
Elton J. Cairns
Keyword(s):  
Organic Molecules ◽  
Small Organic Molecules ◽  
Electro Oxidation

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

2019 ◽  
Author(s):  
Joshua Horton ◽  
Alice Allen ◽  
Leela Dodda ◽  
Daniel Cole
Keyword(s):  
Quantum Mechanics ◽  
Force Field ◽  
Organic Molecules ◽  
Force Fields ◽  
Liquid Density ◽  
Small Organic Molecules ◽  
Automated Generation ◽  
Energy Of Hydration ◽  
Novel Method ◽  
Force Field Parameters

<div><div><div><p>Modern molecular mechanics force fields are widely used for modelling the dynamics and interactions of small organic molecules using libraries of transferable force field parameters. For molecules outside the training set, parameters may be missing or inaccurate, and in these cases, it may be preferable to derive molecule-specific parameters. Here we present an intuitive parameter derivation toolkit, QUBEKit (QUantum mechanical BEspoke Kit), which enables the automated generation of system-specific small molecule force field parameters directly from quantum mechanics. QUBEKit is written in python and combines the latest QM parameter derivation methodologies with a novel method for deriving the positions and charges of off-center virtual sites. As a proof of concept, we have re-derived a complete set of parameters for 109 small organic molecules, and assessed the accuracy by comparing computed liquid properties with experiment. QUBEKit gives highly competitive results when compared to standard transferable force fields, with mean unsigned errors of 0.024 g/cm3, 0.79 kcal/mol and 1.17 kcal/mol for the liquid density, heat of vaporization and free energy of hydration respectively. This indicates that the derived parameters are suitable for molecular modelling applications, including computer-aided drug design.</p></div></div></div>

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