催化作用
离解(化学)
吸附
电场
等离子体
氨
电子
氨生产
密度泛函理论
化学
化学物理
非热等离子体
化学工程
原子物理学
物理化学
计算化学
有机化学
物理
工程类
量子力学
作者
She Chen,Yulei Wang,Qihang Li,Kelin Li,Mengbo Li,Rui Wang
摘要
Plasma catalytic synthesis of ammonia has the advantages of flexible on-off and environmental friendliness, making ammonia a potential vector for renewable energy storage. The synergistic interaction between plasmas and catalyst surfaces remains unclear. In this work, we develop a quantum chemical model based on density functional theory where the plasma environment is simplified. The effect of electric fields and surface electrons on N2 adsorption and dissociation is studied on the typical catalysts (Ru and Ni) with different surface morphologies. The combined effect of the electric fields and excess electrons will promote the adsorption of N2 and the weakening of the NN triple bond. It is shown that the electron distribution on the surface is optimized, and the electrostatic interaction between surface atoms and adsorbates is strengthened. The marginal effect has been observed, and the promotion effect on the catalysts with better performance in thermal-catalytic N2 dissociation is weaker.
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