| 甲醇、CO和水在Pt（111）表面吸附的理论研究 |
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| 引用本文： | 张姝,王晓岚,李来才.甲醇、CO和水在Pt（111）表面吸附的理论研究[J].西南农业大学学报,2011,33(11). |
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| 作者姓名： | 张姝 王晓岚 李来才 |
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| 作者单位： | 四川师范大学化学与材料科学学院; |
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| 基金项目： | 国家自然科学基金资助项目(20503018); 四川省自然科学基金资助项目(05JY029-038-2); 四川省教育厅重点项目基金资助项目(09ZA096) |
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| 摘 要： | 基于第一性原理的密度泛函理论,利用密度泛函理论和周期平板模型相结合的方法,并使用MaterimalsStudio4.0软件中的Dmol 34.0程序包来模拟甲醇、CO、水在Pt(111)表面的吸附反应,计算出各位点的吸附能、态密度以及能带分析图.
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| 关 键 词： | 直接甲醇燃料电池 阳极催化剂 甲醇 表面吸附 Pt(111)表面 |
Theoretical Study on the Adsorption of Methanol,Carbon Monoxide and Water over the Pt(111) Surface |
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| ZHANG Shu,WANG Xiao-lan,LI Lai-cai College of Chemistry , Material Science,Sichuan Normal University,Chengdu ,China.Theoretical Study on the Adsorption of Methanol,Carbon Monoxide and Water over the Pt(111) Surface[J].Journal of Southwest Agricultural University,2011,33(11). |
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| Authors: | ZHANG Shu WANG Xiao-lan LI Lai-cai College of Chemistry Material Science Sichuan Normal University Chengdu China |
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| Institution: | ZHANG Shu,WANG Xiao-lan,LI Lai-cai College of Chemistry and Material Science,Sichuan Normal University,Chengdu 610066,China |
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| Abstract: | The direct methanol fuel cell(DMFC),a variant of the proton exchange membrane(PEM) fuel cells,has been widely investigated in recent years because of its low pollution and high performance.Recent research of DMFC focuses on finding new catalysts with low price,high catalytic activity and better anti-poisoning ability.Based on the density functional theory(DFT) of the first principles,this paper combines DFT and the periodic slab model,using the Materimals Studio4.0 software,to simulate methanol,CO and H2O a... |
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| Keywords: | the direct methanol fuel cell(DMFC) anode catalyst methanol surface adsorption Pt(111) surface |
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