Citation: Wenjuan Yang, Yating Zhu, Junjun Li, Zheng Chen, Farhat Nosheen, Qitao Zhang, Zhicheng Zhang. Understanding the dehydrogenation mechanism over iron nanoparticles catalysts based on density functional theory[J]. Chinese Chemical Letters, ;2021, 32(1): 286-290. doi: 10.1016/j.cclet.2020.10.040 shu

Understanding the dehydrogenation mechanism over iron nanoparticles catalysts based on density functional theory

Wenjuan Yang ^{a, c} ,
Yating Zhu ^b ,
Junjun Li ^b ,
Zheng Chen ^d ,
Farhat Nosheen ^e ,
Qitao Zhang ^{a, *,} ,
Zhicheng Zhang ^{b, *,}

a.
SZU-NUS Collaborative Innovation Center for Optoelectronic Science & Technology, International Collaborative Laboratory of 2D Materials for Optoelectronics Science and Technology of Ministry of Education, Institute of Microscale Optoelectronics, Shenzhen University, Shenzhen 518060, China
b.
Tianjin Key Laboratory of Molecular Optoelectronic Sciences, Department of Chemistry, School of Science, Tianjin University & Collaborative Innovation Center of Chemical Science and Engineering, Tianjin 300072, China
c.
Hanshan Normal University, Chaozhou 521041, China
d.
Key Laboratory of Functional Molecular Solids, Ministry of Education, Anhui Key Laboratory of Molecule-Based Materials, College of Chemistry and Materials Science, Anhui Normal University, Wuhu 241000, China
e.
Department of Chemistry, Division of Science & Technology, University of Education, Lahore, Pakistan

qitao-zhang@szu.edu.cn

zczhang19@tju.edu.cn

Received Date: 29 September 2020
Revised Date: 21 October 2020
Accepted Date: 23 October 2020
Available Online: 28 October 2020

Figures(4)

The conversion of chemical feedstock materials into high value-added products accompanied with dehydrogenation is of great value in the chemical industry. However, the catalytic dehydrogenation reaction is inhibited by a limited number of expensive noble metal catalysts and lacks understanding of dehydrogenation mechanism. Here, we report the use of heterogeneous non-noble metal iron nanoparticles (NPs) incorporated mesoporous nitrogen-doped carbon to investigate the dehydrogenation mechanism based on experiment observation and density functional theory (DFT) method. Fe NPs catalyst displays excellent performance in the dehydrogenation of 1, 2, 3, 4-tetrahydroquinoline (THQ) with 100% selectivity and 100% conversion for 10-12 h at room temperature. The calculated adsorption energy implies that THQ prefers to adsorb on Fe NPs as compared with absence of Fe NPs. What is more, the energy barrier of transition state is relatively low, illustrating the dehydrogenation is feasible. This work provides an atomic scale mechanism guidance for the catalytic dehydrogenation reaction and points out the direction for the design of new catalysts.
- Dehydrogenation mechanism,
- Fe nanoparticles,
- Density functional theory,
- Transition states,
- 1, 2, 3, 4-Tetrahydroquinoline,
- Theoretical calculations
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