Understanding heterogeneous growth mechanisms at graphene edges: a theoretical study on acetylene deposition and mechanistic analysis†

IF 3.4 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Reaction Chemistry & Engineering Pub Date : 2024-06-20 DOI:10.1039/D4RE00096J
C. Giudici, G. Contaldo, M. Ferri, L. Pratali Maffei, M. Bracconi, M. Pelucchi and M. Maestri
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Abstract

This study aims to bridge significant knowledge gaps in the understanding of graphene growth mechanisms. We enhance current kinetic models through a detailed investigation of C2H2 deposition processes on solid graphene surfaces. These processes represent key elementary reaction steps in the complex heterogeneous network responsible for pyrocarbon formation during chemical vapor deposition and infiltration processes. Unlike previous methodologies that relied on analogies with gas-phase systems, our research meticulously explored the actual system, providing a comprehensive overview of the reactions involved in graphene growth at both armchair and zigzag edges. Utilizing transition state theory, we calculate accurate, temperature-dependent rate constants for all elementary reactions in graphene edge growth. This sheds light on the mechanisms and kinetics of pyrocarbon growth, including the potential for structural defect formation. Findings are compared with analogous gas-phase reactions responsible for soot particle formation, assessing the impact of surface interactions. A lumping technique is applied to reduce the complexity of species and reactions while preserving the accuracy of the chemical description. As such, this approach offers valuable insights into relevant pathways paving the way towards a deep understanding of the chemistry of the pyrolysis of hydrocarbons aiming to produce nanomaterials with targeted properties.

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了解石墨烯边缘的异质生长机制:乙炔沉积理论研究与机理分析
本研究旨在弥补人们在了解石墨烯生长机制方面的重大知识空白。我们通过详细研究 C2H2 在固体石墨烯表面的沉积过程,改进了当前的动力学模型。这些过程代表了在化学气相沉积和渗透过程中负责热碳形成的复杂异质网络中的关键基本反应步骤。与以往依赖气相系统类比的方法不同,我们的研究对实际系统进行了细致的探索,对石墨烯在扶手和之字形边缘生长过程中涉及的反应进行了全面的概述。利用过渡态理论,我们计算出了石墨烯边缘生长过程中所有基本反应的精确、随温度变化的速率常数。这揭示了热碳生长的机制和动力学,包括结构缺陷形成的可能性。研究结果与煤烟颗粒形成的类似气相反应进行了比较,评估了表面相互作用的影响。在保持化学描述准确性的同时,还采用了叠加技术来降低物种和反应的复杂性。因此,这种方法为深入了解碳氢化合物热解的化学反应途径提供了宝贵的见解,从而生产出具有目标特性的纳米材料。
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来源期刊
Reaction Chemistry & Engineering
Reaction Chemistry & Engineering Chemistry-Chemistry (miscellaneous)
CiteScore
6.60
自引率
7.70%
发文量
227
期刊介绍: Reaction Chemistry & Engineering is a new journal reporting cutting edge research into all aspects of making molecules for the benefit of fundamental research, applied processes and wider society. From fundamental, molecular-level chemistry to large scale chemical production, Reaction Chemistry & Engineering brings together communities of chemists and chemical engineers working to ensure the crucial role of reaction chemistry in today’s world.
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