| Ag－Al_2O_3催化剂提高空气（氧）电极性能的量子化学研究 |
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| 引用本文： | 罗明道,颜肖慈,余荣泮,王春,孔维和.Ag－Al_2O_3催化剂提高空气（氧）电极性能的量子化学研究[J].武汉大学学报(理学版),1994(1). |
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| 作者姓名： | 罗明道 颜肖慈 余荣泮 王春 孔维和 |
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| 作者单位： | 武汉大学化学系 |
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| 摘 要： | 用ＥＨＭＯ方法优化ＡＧ－Ａｌ_２Ｏ_３电极催化剂的构型，计算指出Ａｇ－Ａｌ之间距离为０．２３ｎｍ时体系总能量最低．Ａｇ－Ａｌ２Ｏ３对Ｏ２有端基、侧基和桥式吸附三种方式，结果表明以端基吸附最稳定，桥式吸附次之，用吸附前后重叠集居数的变化和空成键轨道能级阐明了该催化剂改善电极性能、提高电流密度的原因．此外，还讨论了电极反应机理．
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| 关 键 词： | Ag－Al_2O_3催化剂，空气（氧）电极，电流密度，推广的休克尔分子轨道法 |
STUDY ON AN INCREASE IN CURRENT DENSITY OF AIR (OXYGEN) ELECTRODE BY Ag-Al_2O_3 CATALYST WITH EHMO METHOD |
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| Luo Mingdao, Yan Xiaoci, Yu Rongpan, Wang Chun, Kong Weihe.STUDY ON AN INCREASE IN CURRENT DENSITY OF AIR (OXYGEN) ELECTRODE BY Ag-Al_2O_3 CATALYST WITH EHMO METHOD[J].JOurnal of Wuhan University:Natural Science Edition,1994(1). |
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| Authors: | Luo Mingdao Yan Xiaoci Yu Rongpan Wang Chun Kong Weihe |
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| Abstract: | The geometry of Ag-Al2O3 catalyst is optimized by EHMO method. The total energyof terminal grouping adsorption of O2 on Ag-Al2O3 is minimum; bridge adsorption comes second.When the catalyst is uSed, an increase in current density of air(oxygen) electrode is eXPounded with the calculated populations and the energy levels. The mechanism of the electrode reaction iS discussed.From the Ag-O populations, bridge adsorption is better than terminal group. |
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| Keywords: | Ag-Al_2O_3 catalyst air(Oxygen) electrode current density EHMO |
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