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O2, CO2, and H2O Chemisorption on UN(001) Surface: Density Functional Theory Study
Ru-song Li*1, Bin He1, Fei Wang1, Xu Peng1, Hua Wang2
1.Xi'an Research Institute of Hi-Tech, Hongqing Town, Xi'an 710025, China;2.Type O±ce of China Academy of Engineering Physics, Mianyang 621900, China
Abstract:
We performed density functional theory calculations of O2, CO2, and H2O chemisorption on the UN(001) surface using the generalized gradient approximation and PW91 exchange-correlation functional at non-spin polarized level with the periodic slab model. Chemisorp-tion energies vs. molecular distance from UN(001) surface were optimized for four sym-metrical chemisorption sites. The results showed that the bridge parallel, hollow parallel and bridge hydrogen-up adsorption sites were the most stable site for O2, CO2, and H2O molecular with chemisorption energies of 14.48, 4.492, and 5.85 kJ/mol, respectively. From the point of adsorbent (the UN(001) surface), interaction of O2 with the UN(001) surface was of the maximum magnitude, then CO2 and H2O, indicating that these interactions were associated with structures of the adsorbate. O2 chemisorption caused N atoms on the surface to migrate into the bulk, however CO2 and H2O had a moderate and negligible effect on the surface, respectively. Calculated electronic density of states demonstrated the electronic charge transfer between s, p orbital in chemisorption molecular and U6d, U5f orbital.
Key words:  Chemisorption, Density functional theory, Geometric relaxation, Electronic density of state
FundProject:
附件
O2、 CO2和H2O在UN(001)表面化学吸附的密度泛函理论研究
李如松*1, 何彬1, 王飞1, 许鹏1, 王华2
1.西安高新技术研究所,洪庆镇,西安710025;2.中国工程物理研究院,绵阳621900
摘要:
采用广义梯度近似GGA,修正Perdew-Burke-Ernzerhof交换-关联泛函,以及周期性切片模型对O2、CO2和H2O在UN(001)表面的化学吸附行为进行非自旋极化水平的密度泛函理论计算. 在四个对称性化学位置条件下,对化学吸附能与分子和UN(001)表面之间距离的关系曲线进行优化. 结果表明O2、CO2和H2O分子的最稳定吸附位置分别为桥式平行、空心平行和桥式H
关键词:  化学吸附,密度泛函理论,驰豫,态密度
DOI:10.1063/1674-0068/27/01/20-28
分类号: