| CO在SnO2(110)面吸附特性的密度泛函研究 |
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| 引用本文： | 薛严冰,唐祯安.CO在SnO2(110)面吸附特性的密度泛函研究[J].高等学校化学学报,2009,30(3):583-587. |
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| 作者姓名： | 薛严冰 唐祯安 |
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| 作者单位： | 1. 大连理工大学电子与信息工程学院,大连,116024;大连交通大学电气信息学院,大连,116028
2. 大连理工大学电子与信息工程学院,大连,116024 |
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| 基金项目： | 国家高技术研究发展计划(863计划) |
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| 摘 要： | 根据密度泛函理论, 采用广义密度近似和总体能量平面波赝势方法, 以6层Slab周期结构为模型, 计算了CO以4种不同方式在SnO2(110)表面的吸附, 研究了CO吸附对表面特性的影响. 计算结果表明, CO以C端向下在低配位Sn5C位置的顶位吸附为稳定的吸附方式, 该吸附对表面的驰豫现象有所改善. CO吸附并未明显改变表面电子态密度分布, 但造成了费米能1.06 eV的升高. 吸附后CO分子向表面转移了0.07个电子, 使表面电阻下降. 理论计算的结果支持了气体传感器气敏机理中的表面电导模型.
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| 关 键 词： | 气体传感器 吸附 密度泛函理论 态密度 |
| 收稿时间： | 2008-02-28 |
Density Functional Study of the Properties of CO Adsorption on SnO_2(110) Surface |
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| XUE Yan-Bing,TANG Zhen-An.Density Functional Study of the Properties of CO Adsorption on SnO_2(110) Surface[J].Chemical Research In Chinese Universities,2009,30(3):583-587. |
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| Authors: | XUE Yan-Bing TANG Zhen-An |
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| Institution: | 1.School of Electronic and Information Engineering;Dalian University of Technology;Dalian 116024;China;2.School of Electronics and Information Engineering;Dalian Jiaotong University;Dalian 116028;China |
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| Abstract: | Based on density functional theory in the generalized gradient approximation,together with the total energy plane-wave Pseudopotential,adopted a six-layers periodic slab model,four modes of CO adsorption on SnO2(110) surface were calculated and the surface property modifications due to CO adsorption were investigated.The results indicate that the most stable adsorption mode is associated to the CO with the C-end oriented to the five-coordinated Sn ion,and this adsorption mode improves the relaxation of the ... |
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| Keywords: | Gas sensor Adsorption Density functional theory Density of state |
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