Synthesis of carbon materials with extremely high pyridinic‑nitrogen content and controlled edges from aromatic compounds with highly symmetric skeletons
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서지정보
ㆍ발행기관 : 한국탄소학회
ㆍ수록지정보 : Carbon letters / 33권 / 4호
ㆍ저자명 : Taisei Taguchi, Syun Gohda, Kazuma Gotoh, Satoshi Sato, Yasuhiro Yamada
ㆍ저자명 : Taisei Taguchi, Syun Gohda, Kazuma Gotoh, Satoshi Sato, Yasuhiro Yamada
목차
Synthesis of carbon materials with extremely high pyridinic-nitrogen content and controlled edges from aromatic compounds with highly symmetric skeletonsAbstract
Graphical abstract
1 Introduction
2 Methods
2.1 Experimental
2.2 Calculations
2.2.1 Molecular dynamics simulation with a reactive force field
2.2.2 DFT calculations
3 Results and discussion
3.1 Combustion elemental analyses
3.2 XPS analyses
3.3 IR analyses
3.3.1 DQ
3.3.2 DQX
3.3.3 QQ
3.3.4 DP
3.4 Raman analyses
3.5 13C NMR analyses
3.6 DFT calculations
3.6.1 Calculations of formation energy
3.6.1.1 Dehydrogenation (Scission of C–H bonding)
3.6.1.2 Hydrogenation (formation of N–H bonding)
3.6.1.3 Formation of C–N bonding
3.6.2 Orbital energies and Mulliken charge
3.6.3 Clar’s rule and bond length
3.7 Screening precursors by ReaxFF
3.8 Probable reaction route
3.9 Factors that govern the percentage of pyridinic N
4 Conclusion
Anchor 31
Acknowledgements
References
영어 초록
Selective doping of pyridinic nitrogen in carbon materials has attracted attention due to its significant properties for various applications such as catalysts and electrodes. However, selective doping of pyridinic nitrogen together with controlling skeletal structure is challenging in the absence of catalysts. In this work, four precursors including four fused aromatic rings and pyridinic nitrogen were simply carbonized in the absence of catalysts in order to attain mass synthesis at low cost and a high percentage of pyridinic nitrogen in carbon materials with controlled edges. Among four precursors, dibenzo[f,h] quinoline (DQ) showed an extremely high percentage of pyridinic nitrogen (96 and 86%) after heat treatment at 923 and 973 K, respectively. Experimental spectroscopic analyses combined with calculated spectroscopic analyses using density functional theory calculations unveiled that the C-H next to the pyridinic nitrogen in DQ generated gulf edge structures with controlled pyridinic nitrogen after carbonization. By comparing the reactivities among the four precursors, three main factors required for maintaining the pyridinic nitrogen in carbon materials with controlled edges, such as (1) high thermal stability of the pyridinic nitrogen, (2) the presence of one pyridinic nitrogen in one ring, and (3) the formation of gulf edges including pyridinic nitrogen to protect the pyridinic nitrogen by the C-H groups on the gulf edges, were revealed.참고 자료
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