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Citation: ZHENG Jin-De, LU Chun-Hai, SUN Bao-Zhen, CHEN Wen-Kai. Adsorption and Dissociation of N₂ Molecule on UO(100) Surface[J]. Acta Physico-Chimica Sinica, ;2008, 24(11): 1995-1999. doi: 10.3866/PKU.WHXB20081110 shu

Adsorption and Dissociation of N₂ Molecule on UO(100) Surface

1.
Department of Chemistry, Fuzhou University, Fuzhou 350108, P. R. China; China Academy of Engineering Physics, Mianyang 621900, Sichuan Province, P. R. China

Received Date: 5 May 2008
Available Online: 22 September 2008

The adsorption of N2 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 was N2 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 2π antibonding orbitals of N2 molecules t 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.
- Density functional theory; N2; Adsorption; Dissociation; UO
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沈阳化工大学材料科学与工程学院沈阳 110142

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Adsorption and Dissociation of N2 Molecule on UO(100) Surface

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通讯作者: 陈斌, bchen63@163.com

Adsorption and Dissociation of N₂ Molecule on UO(100) Surface