N掺杂石墨烯中石墨，吡咯，吡啶和化学吸附氮的光谱指纹图谱,The Journal of Physical Chemistry C

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N掺杂石墨烯中石墨，吡咯，吡啶和化学吸附氮的光谱指纹图谱
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2019-04-12 , DOI: 10.1021/acs.jpcc.9b02163
Petr Lazar ₁ , Radim Mach _{1,

2} , Michal Otyepka _{1,

2}

Affiliation

石墨烯的掺杂和功能化极大地调节了其性能，并扩展了其应用潜力。最终材料的详细而准确的化学表征对于理解其性能和新石墨烯衍生物的可靠设计至关重要。通常用于此目的的光谱方法包括拉曼，傅立叶变换红外（IR）和X射线光电子能谱（XPS）。但是，将测得的结合能或IR /拉曼峰分配给特定的原子结构时，有时会由于含混不清而妨碍对观察到的谱带的正确解释。N掺杂的石墨烯具有许多潜在的应用，但是可以包含几种不同的化学形式的氮，其相对丰度会极大地影响掺杂材料的性能。我们提出了氮的各种化学形式的清晰光谱指纹，这些氮可发生在N掺杂/官能化的石墨烯中，以促进鉴定和定量存在于实验制备的样品中的N的不同形式。计算得出的N掺杂石墨烯中的石墨，吡咯，吡啶和化学吸附氮的N 1s态XPS结合能分别为401.5、399.7、397.9和396.6 eV，而吡啶N的氢化将其峰移至400.5 eV。

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Spectroscopic Fingerprints of Graphitic, Pyrrolic, Pyridinic, and Chemisorbed Nitrogen in N-Doped Graphene

Doping and functionalization of graphene significantly modulate its properties and extend its application potential. Detailed and accurate chemical characterization of the final material is critical for understanding its properties and reliable design of new graphene derivatives. Spectroscopic methods commonly used for this purpose include Raman, Fourier transform infrared (IR), and X-ray photoelectron spectroscopy (XPS). However, the correct interpretation of observed bands is sometimes hampered by ambiguities when assigning measured binding energies or IR/Raman peaks to specific atomic structures. N-doped graphene has many potential applications but can contain several different chemical forms of nitrogen whose relative abundance strongly affects the doped material’s properties. We present clear spectroscopic fingerprints of the various chemical forms of nitrogen that can occur in N-doped/functionalized graphene to facilitate the identification and quantification of the different forms of N present in experimentally prepared samples. The calculated XPS binding energies of the N 1s state for graphitic, pyrrolic, pyridinic, and chemisorbed nitrogen in N-doped graphene are 401.5, 399.7, 397.9, and 396.6 eV, respectively, and hydrogenation of pyridinic N shifts its peak to 400.5 eV.

更新日期：2019-04-15

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