CAJ | 학술논문

纳米碳材料已经成为一类重要的非金属催化剂。通过在纳米碳材料催化剂中引入杂原子可以有效地改变催化剂的性能。通过3个研究实例分别说明了杂原子硼和氮在甲烷部分氧化、氧化脱氢反应中乙烯选择性和乙炔卤化反应中的作用和机理。通过研究表明硼和氮杂原子可以优化纳米碳材料的催化效果，改变催化剂的电子结构和酸碱性，揭示了碳材料与金属催化剂的不同作用机理。当前计算结果可为进一步提高纳米碳材料催化剂催化能力奠定基础。
납미탄재료이경성위일류중요적비금속최화제。통과재납미탄재료최화제중인입잡원자가이유효지개변최화제적성능。통과3개연구실례분별설명료잡원자붕화담재갑완부분양화、양화탈경반응중을희선택성화을결서화반응중적작용화궤리。통과연구표명붕화담잡원자가이우화납미탄재료적최화효과，개변최화제적전자결구화산감성，게시료탄재료여금속최화제적불동작용궤리。당전계산결과가위진일보제고납미탄재료최화제최화능력전정기출。
Nanostructured carbon materials have become an important class of non-metal catalysts. One of the effective ways to tailor the properties of nanostructured carbon catalysts is heteroatoms doping. In the current study, three cases were selected to demonstrate the effects of heteroatoms doping with boron or nitrogen. They were partial oxidation of methane, selectivity in oxidative dehydrogenation reaction, and halogenation of acetylene. Computational studies revealed that doping did enhance the catalytic capabilities of nanostructured carbon catalysts. Moreover it could modulate the electronic structure and acid/base properties of the catalysts. The reaction mechanism was different from metal catalyst. Overall, the current study is crucial for the further development of nanostructured carbon catalysts and sheds light on the new strategy for optimization of catalytic performance.