| Ru(0001)和(1010)表面上NH_3吸附结构研究 |
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| 引用本文： | 赵芳,曹益林,皇甫玉国,李萍.Ru(0001)和(1010)表面上NH_3吸附结构研究[J].河南师范大学学报(自然科学版),2009,37(3). |
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| 作者姓名： | 赵芳 曹益林 皇甫玉国 李萍 |
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| 作者单位： | 河南师范大学,化学与环境科学学院,河南,新乡,453007 |
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| 摘 要： | 利用密度泛函理论,在slab模型下,研究NH3在Ru表面的吸附行为.结果表明,NH3在Ru(0001)和Ru(1010)面上的优势吸附位皆为顶位.NH3的吸附是化学吸附且具有表面结构敏感性,与密堆积表面(0001)相比,NH3在开放的(1010)面上的吸附更加稳定,吸附能达到1.08 eV.电子结构计算结果表明,NH3通过其3a1轨道与表面Ru原子的4dz2和5s态混合吸附于表面.
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| 关 键 词： | 密度泛函理论 NH3 Ru表面 吸附 |
Adsorption Structure of NH_3 on Ru(0001) and (1010) Surfaces |
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| ZHAO Fang,CAO Yi-lin,HUANGFU Yu-guo,LI Ping.Adsorption Structure of NH_3 on Ru(0001) and (1010) Surfaces[J].Journal of Henan Normal University(Natural Science),2009,37(3). |
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| Authors: | ZHAO Fang CAO Yi-lin HUANGFU Yu-guo LI Ping |
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| Institution: | College of Chemistry and Environmental Sciences;Henan Normal University;Xinxiang 453007;China |
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| Abstract: | Density functional theory and slab models are comprehensively used to study the adsorption behavior of NH3 on Ru(0001) and Ru(1010) surfaces.The calculations have shown that NH3 favors the top position on both surfaces.The adsorption energy of NH3 on Ru(1010) surface is 1.08 eV,which is larger than on Ru(0001) surface,indicating that NH3 on the opened Ru(1010) surface is more stable than on the close-packed Ru(0001) surface.Electronic calculations reveal that the NH3 binds on the Ru surface through the mixi... |
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| Keywords: | NH3 |
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