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Enhancing graphene's resistance to oxidative corrosion by positive charge doping: A DFT view
Applied Surface Science ( IF 6.7 ) Pub Date : 2023-05-27 , DOI: 10.1016/j.apsusc.2023.157622
Ziwen Cheng, Shiyu Du, Junhui Sun

Although graphene has been widely used as a protective coating for many applications, the failure mechanism and the strategy to improve its resistance to the chemical etching is largely unknown. We herein have comparatively studied the generally oxidative corrosion process of neutral and positive-charge-doping (PCD) graphene via DFT (density functional theory) simulations. It is found that the positive-charge-doping (PCD) generally enhances the protecting ability of graphene for substrates from reactive environments. The C-network breakdown of graphene due to oxidative etching goes through three stages: the formation of oxidative corrosion crystal nucleus (OCCN), subsequent formation and expansion of oxidative lined defect (OLD), then the generation and extension of oxidative corrosion crack (OCC). Comparing to the neutral or negative charge doping, PCD decreases the electronic reactivity and thus suppresses the oxygen atoms diffusing on graphene of the rate-limiting step, especially in the stage of OCCN nucleation. Our work indicates a possible strategy to improve the resistance to oxidative corrosion (ROC) of graphene via positive charge doping. This protection enhancement of graphene can be achieved taking advantages of the electron capture of the neighboring substrates, reactive environments or external gate voltage in applications.



中文翻译:

通过正电荷掺杂增强石墨烯的抗氧化腐蚀能力:DFT 视图

尽管石墨烯已被广泛用作许多应用的保护涂层,但其失效机制和提高其耐化学蚀刻性的策略在很大程度上是未知的。我们在此通过 DFT(密度泛函理论)模拟比较研究了中性和正电荷掺杂 (PCD) 石墨烯的一般氧化腐蚀过程。发现正电荷掺杂(PCD)通常增强石墨烯对基板免受反应环境影响的保护能力。氧化刻蚀导致的石墨烯C-网络分解经历三个阶段:氧化腐蚀晶核(OCCN)的形成,随后氧化衬里缺陷(OLD)的形成和扩展,然后是氧化腐蚀裂纹(OCC)的产生和扩展). 与中性或负电荷掺杂相比,PCD 降低了电子反应性,从而抑制了氧原子在限速步骤的石墨烯上扩散,特别是在 OCCN 成核阶段。我们的工作表明了一种可能的策略,可以通过正电荷掺杂来提高石墨烯的抗氧化腐蚀 (ROC) 能力。石墨烯的这种保护增强可以利用相邻基板的电子捕获、反应环境或应用中的外部栅极电压来实现。

更新日期:2023-05-31
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