Selective doping of nitrogen-containing functional groups in the basal plane of carbon materials is the most promising technique for enhancing performances and stability significantly for various applications such as catalysts and electrodes. Reported carbon materials with controlled basal nitrogen are generally synthesized on substrates, leading to low productivity and high cost. Therefore, simple preparation methods for selective doping of nitrogen in the basal plane of carbon materials without substrates are in great demand. This work achieved that simple heat treatment of indolizino[6,5,4,3-ija]quinoline (IQ) at 973 K formed a carbon material with an exceptionally high basal-nitrogen content (98-92%). The highly selective doping of basal nitrogen was attained because of the presence of stable tertiary nitrogen in one pentagon and two hexagon rings of IQ. Screening precursors for preparing carbon materials with a high basal-nitrogen content was conducted to minimize research costs. Screening of precursors by molecular dynamic simulation with reactive force field and formation energies of scission of C–N bonds revealed that IQ was the best precursor to maintain the high percentage of tertiary nitrogen in the basal plane after carbonization because of the high stability of C–N bonds in IQ. Thus, strategic synthesis is now possible using the screening techniques.

在碳材料的基面上选择性掺杂含氮官能团是最有前途的技术，可以显着提高催化剂和电极等各种应用的性能和稳定性。报道的具有受控基础氮的碳材料通常在基底上合成，导致生产率低和成本高。因此，迫切需要在无基材的碳材料基面上选择性掺杂氮的简单制备方法。这项工作实现了 indolizino[6,5,4,3- ija的简单热处理]973 K 的喹啉 (IQ) 形成了一种具有极高基础氮含量 (98-92%) 的碳材料。由于在IQ的一个五边形和两个六边形环中存在稳定的叔氮，实现了基础氮的高选择性掺杂。进行了用于制备具有高基础氮含量的碳材料的筛选前体以最小化研究成本。通过反应力场和 C-N 键断裂形成能的分子动力学模拟筛选前体表明，由于 C- 的高稳定性，IQ 是碳化后保持基面高叔氮百分比的最佳前体IQ 中的 N 键。因此，现在可以使用筛选技术进行战略合成。