| 甲醇在Ru(0001)表面吸附的密度泛函研究 |
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| 引用本文： | 刘书红,陈文凯,曹梅娟,许莹,邓昭浦.甲醇在Ru(0001)表面吸附的密度泛函研究[J].分子催化,2006,20(1):46-50. |
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| 作者姓名： | 刘书红 陈文凯 曹梅娟 许莹 邓昭浦 |
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| 作者单位： | 1. 福州大学,化学系,福建,福州,350002
2. 浙江平阳县质量检验检测所,浙江,平阳,325400 |
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| 摘 要： | 采用密度泛函理论(DFT)的B3LYP方法,以原子簇Ru15为模拟表面,对甲醇在理想的Ru(0001)面三种吸附位置(top,fcc,hcp)的吸附模型进行了几何构型优化,能量计算,Mu lliken布局分析以及振动频率计算,结果表明顶位为最有利的吸附位.这些变化与实验观察到的甲醇在过渡金属表面解离的结果相一致.同时通过对吸附过程的分析推测其可能的解离途径.
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| 关 键 词： | 甲醇 密度泛函理论(DFT) Ru(0001)面 |
| 文章编号： | 1001-3555(2006)01-0046-05 |
| 收稿时间： | 2005-04-12 |
| 修稿时间： | 2005-06-09 |
A DFT Study on the Adsorption of Methanol on the Ru (0001) Surface |
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| LIU Shu-hong,CHEN Wen-kai,CAO Mei-juan,XU Ying,DENG Zhao-pu.A DFT Study on the Adsorption of Methanol on the Ru (0001) Surface[J].Journal of Molecular Catalysis (China),2006,20(1):46-50. |
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| Authors: | LIU Shu-hong CHEN Wen-kai CAO Mei-juan XU Ying DENG Zhao-pu |
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| Institution: | 1. Department of Chemistry, Fuzhou University, Fuzhou 350002, China; 2. Quality Inspection Verifications Institute of Pingyang, Pingyang 325400, China |
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| Abstract: | The density functional theory(DFT) based hybrid-method B3LYP has been used to study the interaction of the methanol molecule(CH_(3)OH) with the Ru(0001) surface.The perfect Ru(0001) surface has been represented by a cluster model,Ru(10,5),that was used to extract information about the preferred adsorption geometry and energy of CH_(3)OH species.Three typical adsorption sites,top,hcp and fcc sites,were investigated theoretically.The computed results show that the top site is the preferred adsorption site.The computed geometry for adsorbed CH_(3)OH agree with the structure proposed from previous experimental work about CH_(3)OH adsorbed on the transfer metal surfaces. |
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| Keywords: | Methanol Density functional theory(DFT) Ru(0001) surface |
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