Abstract

Nickel-doped graphene has been synthesized from propylene on the Ni(111) surface and studied using scanning tunneling microscopy (STM) and density functional theory (DFT). It is established that nickel centers are formed during graphene synthesis on the Ni(111) surface by both chemical vapor deposition (CVD) and temperature-programmed growth (TPG); apparently, they are always present in graphene synthesized on Ni(111). The centers are observed in STM images as single defects or defect chains and identified by DFT calculations as Ni atoms in carbon bivacancies. These nickel atoms are positively charged and may be of interest for single-atom catalysis. The incorporated Ni atoms should remain in graphene after the detachment from the substrate since they bound more strongly with carbon atoms in graphene than with substrate nickel atoms.

中文翻译：

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Ni（111）表面上的Ni掺杂外延石墨烯单层

摘要

镍掺杂石墨烯是由丙烯在Ni（111）表面合成的，并使用扫描隧道显微镜（STM）和密度泛函理论（DFT）进行了研究。已确定在石墨烯合成过程中，通过化学气相沉积（CVD）和程序升温生长（TPG）在镍（111）表面上形成镍中心。显然，它们始终存在于在Ni（111）上合成的石墨烯中。在STM图像中观察到的中心是单个缺陷或缺陷链，并通过DFT计算确定为碳双空位中的Ni原子。这些镍原子带正电，可能对于单原子催化很重要。从基底脱离后，引入的Ni原子应保留在石墨烯中，因为它们与石墨烯中的碳原子比与基底镍原子的结合更牢固。