Materials Science and Engineering Commons^™

Carbon Oxidation At The Atomic Level: A Computational Study On Oxidative Graphene Etching And Pitting Of Graphitic Carbon Surfaces, Simon Schmitt

Theses and Dissertations--Mechanical Engineering

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In order to understand the oxidation of solid carbon materials by oxygen-containing gases, carbon oxidation has to be studied on the atomic level where the surface reactions occur. Graphene and graphite are etched by oxygen to form characteristic pits that are scattered across the material surface, and pitting in turn leads to microstructural changes that determine the macroscopic oxidation behavior. While this is a well-documented phenomenon, it is heretofore poorly understood due to the notorious difficulty of experiments and a lack of comprehensive computational studies. The main objective of the present work is the development of a computational framework from …

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Acid Treated Carbon As Anodic Electrocatalysts Toward Direct Ascorbic Acid Alkaline Membrane Fuel Cells, He-Mu Chen, Chen-Xi Qiu, Yuan-Yuan Cong, Hui-Yuan Liu, Zi-Hui Zhai, Yu-Jiang Song

Journal of Electrochemistry

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In order to improve the hydrophilicity and electrocatalytic activity, commercial carbon black (BP 2000) was subjected to acid treatment to obtain acid-treated carbon (ATC). The generation of rich oxygen-containing groups on the surface of the ATC was proved by X-ray photoelectron spectra (XPS), Fourier transform-infra red spectra (FTIR), thermogravimetric analysis (TG) and contact angle measurement. UV-vis spectra were firstly recorded to calculate activation energy (Ea) of ascorbic acid (AA) chemical oxidation in alkaline conditions by oxygen in air and the Ea value was determined to be 37.1 kJ·mol^-1. Additionally, electrochemical impedance spectra (EIS) were used to evaluate unprecedented …

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Preparation And Electrochemical Properties Of Attapulgite-Supported Nitrogen-Doped Carbon@Nico2O4Composites For Supercapacitors, Hui Wan, Zong-Rong Ying, Xin-Dong Liu, Jian-Jian Lu, Wen-Wen Zhang

Journal of Electrochemistry

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In this work, the attapulgite-supported nitrogen-doped carbon (ANC) was prepared by in-situ chemically polymerizing polyaniline coating upon attapulgite, followed by high temperature heat treatment, and then NiCo₂O₄was reacted onto the surface of ANC by a combination of hydrothermal reaction and calcination to synthesize ANC@NiCo₂O₄ composites. The chemical composition and morphology of the samples were characterized by Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM) and N₂ adsorption/desorption. The electrochemical properties were evaluated by means of constant current charge discharge (GCD) and cyclic voltammetry (CV). …

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Applications Of Carbon Materials In Electrochemical Energy Storage, Ji Liang, Lei Wen, Hui-Ming Cheng, Feng Li

Journal of Electrochemistry

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An electrode material for electrochemical energy storage is one of the key components for high performance devices. In a variety of electrochemical energy storage systems, carbon materials, especially the lately emerged carbon nanomaterials including the carbon nanotube and graphene, have been playing a very important role and brought new vitality to the development and demonstration of the broad application prospects. In this review, we summarize the applications of various carbon materials in the typical electrochemical energy storage devices, namely lithium/sodium ion batteries, supercapacitors, and lithium-sulfur batteries, as well as flexible electrochemical energy storage and electrochemical catalysis. A perspective of novel …

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Parametric Study Of Reaxff Simulation Parameters For Molecular Dynamics Modeling Of Reactive Carbon Gases, Benjamin David Jensen

Dissertations, Master's Theses and Master's Reports - Open

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Abstract

The development of innovative carbon-based materials can be greatly facilitated by molecular modeling techniques. Although the Reax Force Field (ReaxFF) can be used to simulate the chemical behavior of carbon-based systems, the simulation settings required for accurate predictions have not been fully explored. Using the ReaxFF, molecular dynamics (MD) simulations are used to simulate the chemical behavior of pure carbon and hydrocarbon reactive gases that are involved in the formation of carbon structures such as graphite, buckyballs, amorphous carbon, and carbon nanotubes. It is determined that the maximum simulation time step that can be used in MD simulations with …

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