| 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,(1):46-50 |
| 甲醇在Ru(0001)表面吸附的密度泛函研究 |
| A DFT Study on the Adsorption of Methanol on the Ru (0001) Surface |
| 投稿时间：2005-04-12 修订日期：2005-06-09 |
| DOI： |
| 中文关键词: 甲醇,密度泛函理论(DFT),Ru(0001)面 |
| 英文关键词:Methanol,Density functional theory(DFT),Ru(0001) surface |
| 基金项目:福建省教育厅科研项目 |
| 刘书红 陈文凯 曹梅娟 许莹 邓昭浦 |
福州大学化学系 福建福州350002(刘书红，陈文凯，曹梅娟，许莹)
，浙江平阳县质量检验检测所 浙江平阳325400(邓昭浦)
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| 中文摘要: |
| 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. |
| 英文摘要: |
| 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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