Theoretical Prediction of Ethane Dehydrogenation Activated by Thermal Radiation and Inert N₂ Molecule

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.