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

Using density functional theory simulations, this study reveals the catalytic role of N₂ molecules in homogeneous ethane dehydrogenation reaction. The CH stretching mode of ethane can be excited by thermal radiation, making the H atom more prone to be taken away by N₂ molecules. Theoretical predictions are further confirmed by thermal radiation catalytic experiments.

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.

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