In Situ Infrared Spectroscopy Analysis of Dehydrogenation of Perhydro-N-ethylcarbazole.

IF 3.6 2区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Chemistry - A European Journal Pub Date : 2026-10-15 DOI:10.1002/chem.71818

Yufei Jiang, Tingzhou Li, Guofu Lu, Jin Zhou, Chaoyuan Hu, Bin Liang, Youyu Lin, Xiao Liu, Lei Xie, Jie Zheng

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Abstract

The dehydrogenation mechanism of perhydro-N-ethylcarbazole (12H-NEC), a promising liquid organic hydrogen carrier (LOHC), on Pd/Al₂O₃ catalyst was studied by in situ FT-IR analysis. Spectra were collected in transmission mode using a 12H-NEC/catalyst/KBr mixture pellet to overcome the difficulty of introducing low-volatility 12H-NEC. A peak-deconvolution, assignment, and normalization protocol was developed to interpret the complex C─H stretching region from 3100 to 2750 cm^-1. The results indicate that dehydrogenation begins at the five-membered ring and that species spectroscopically consistent with 8H-NEC accumulate at approximately 100°C. A transient spectral state observed before this accumulation is consistent with an earlier partially dehydrogenated intermediate, for which 10H-NEC is one possible structural assignment. This work provides experimental insight into the dehydrogenation mechanism of 12H-NEC under mild conditions and may guide further efforts to improve the hydrogen-storage performance of 12H-NEC-based LOHC systems.

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过氢- n -乙基咔唑脱氢的原位红外光谱分析。

采用原位傅里叶变换红外光谱（FT-IR）研究了Pd/Al2O3催化剂上极有前途的液态有机氢载体-过氢- n -乙基咔唑（12H-NEC）的脱氢机理。为了克服引入低挥发性12H-NEC的困难，采用12H-NEC/催化剂/KBr混合颗粒在透射模式下收集光谱。开发了峰反卷积、赋值和归一化协议，以解释从3100到2750 cm-1的复杂C─H拉伸区域。结果表明，脱氢始于五元环，光谱上与8H-NEC一致的物质在大约100°C时积累。在这种积累之前观察到的瞬态光谱状态与早期部分脱氢的中间体一致，其中10H-NEC是一种可能的结构分配。这项工作为12H-NEC在温和条件下的脱氢机制提供了实验见解，并可能指导进一步提高基于12H-NEC的LOHC体系的储氢性能。

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来源期刊

Chemistry - A European Journal 化学-化学综合

CiteScore

7.90

自引率

4.70%

发文量

1808

审稿时长

1.8 months

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