ChemPhysChem, 26, e202500205 (2025)
Theoretical Prediction of Ethane Dehydrogenation Activated by Thermal Radiation and Inert N2 Molecule
Zichan Zheng1, Xue Ding2,3, Lu Wang2,* and Zhixin Hu1,*
1 Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology Department of Physics, Center for Joint Quantum Studies Tianjin University Tianjin 300072, China.
2 School of Science and Engineering, The Chinese University of Hong Kong, Shenzhen Guangdong 518172, China.
3 Institute of Sustainability for Chemicals, Energy and Environment (ISCE2), Agency for Science Technology and Research (A*STAR) 1 Pesek Road, Jurong Island, Singapore 627833, Republic of Singapore.
* zhixin.hu@tju.edu.cn, lwang@cuhk.edu.cn
Abstract
The catalytic effects of gas molecules CO2, CO, N2 on the dehydrogenation of ethane are compared using density functional theory simulations. Vibrational excitation is applied to potential energy surface and dynamic trajectories to illuminate the effect of thermal radiation. The study reveals the catalytic activity of N2 gas for ethane dehydrogenation. The performance of N2 is comparable to CO2. While CO molecules tend to insert into the ethane. The ethane dehydrogenation reaction with N2 can be further enhanced under thermal radiation. A drastic decrease in activation energy for C2H4 production from 2.570 eV to 2.323 eV is estimated via experiment.
