氧化石墨烯肼诱导化学还原路径的机理研究
Mechanistic Insights into the Hydrazine-induced Chemical Reduction Pathway of Graphene Oxide
AI总结：
针对氧化石墨烯肼还原机理不清的问题，提出肼与氢氧根离子均可引发还原，引入涉及C-H键断裂和脱羟基的反应路径，并通过密度泛函理论计算验证了该机制在热力学和动力学上的可行性。
摘要：
肼是最常用于还原氧化石墨烯的化学还原剂。尽管对还原反应进行了大量实验和理论研究，但还原机理仍不清楚。在本研究中，我们提出，在水合肼溶液中，肼和氢氧根离子均可引发氧化石墨烯的还原。我们引入了一条涉及 C-H 键断裂和脱羟基过程的化学反应路径用于氧化石墨烯的还原。通过利用密度泛函理论计算，分别研究了由肼和氢氧根离子介导的还原反应。独立讨论了氧化石墨烯基面和边缘区域的反应路径。密度泛函理论计算表明，所提出的机制在热力学和动力学上均是可行的。这项工作可能有助于在原子水平上理解氧化石墨烯领域长期存在的挑战。
英文摘要：
Hydrazine stands out as the most generally used chemical-reducing agent for reducing graphene oxide. Despite numerous experimental and theoretical investigations into the reduction reaction, the reduction mechanism remains unclear. In this study, we propose that, in aqueous hydrazine solutions, both hydrazine and hydroxide ions could initiate the reduction of graphene oxide. We introduce a chemical reaction pathway involving C-H cleavage and a dehydroxylation process for the reduction of graphene oxide. By utilizing density functional theory calculations, the reduction reactions mediated by hydrazine and hydroxide ions are separately investigated. The reaction routes on the basal plane and edge regions of graphene oxide are discussed independently. The density functional theory calculations demonstrate that the proposed mechanism is both thermodynamically and dynamically feasible. This work might contribute to an atomic-level comprehension of a longstanding challenge in the field of graphene oxide.
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