Ag－Al₂O₃催化剂提高空气（氧）电极性能的量子化学研究

Ag－Al 2 O 3 催化剂提高空气（氧）电极性能的量子化学研究 STUDY ON AN INCREASE IN CURRENT DENSITY OF AIR （OXYGEN） ELECTRODE BY Ag-Al 2 O 3 CATALYST WITH EHMO METHOD 罗明道 1 first-author 颜肖慈 1 余荣泮 1 王春 1 孔维和 1 武汉大学化学系 武汉大学化学系 Department of Chemistry, Wuhan University Department of Chemistry, Wuhan University 用ＥＨＭＯ方法优化ＡＧ－Ａｌ ２ Ｏ 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． 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. Ag－Al2O3催化剂 空气（氧）电极 电流密度 推广的休克尔分子轨道法 Ag-Al2O3 catalyst air（Oxygen） electrode current density EHMO Q643.36 1994-01-01 2021-04-01 1