Adsorption and Dissociation of N(2) Molecule on UO(100) Surface

作者：Zheng Jin De; Lu Chun Hai; Sun Bao Zhen; Chen Wen Kai^*

来源：Acta Physico - Chimica Sinica, 2008, 24(11): 1995-1999.

• Density functional theory
• N(2)
• Adsorption
• Dissociation
• UO

The adsorption of N(2) molecule on the UO(100) surface was studied with periodic slab model by VWN-BP approach of GGA within the framework of density functional theory (DFT). The results of geometry optimization indicated that the most stable structure of adsorption wits N(2) adsorbed parallelly on the hollow site with an adsorption energy of 79.0 kJ.mol(-1). The analysis of Mulliken population and density of states indicated that 2 pi antibonding orbitals of N(2) molecules got electrons from d and f orbitals in uranium. The vibration wave number of N-N range from 1770 to 2143 cm(-1). Complete linear synchronous transit (LST) and quadratic synchronous transit (QST) were used to search the transition state for dissociation reaction. The predicted lowest energy barrier was 266.9 kJ.mol(-1).

• 出版日期2008-11
• 单位福州大学; 中国工程物理研究院