Ag-Al(OH)_3催化剂提高空气(氧)电极电流密度的EHMO研究

STUDY ON AN INCREASE IN CURRENT DENSITY OF AIR (OXYGEN) ELECTRODE BY Ag-Al(OH)_3 CATALYST WITH EHMO METHOD

银-铝催化剂由于性能好、价廉而用于空气电池的空(氧)电极中.然而这类催化剂的结构以及对氧吸附特性等尚未见报道.我们用EHMO量子化学近似计算法优化了这类催化剂未完全脱水呈Ag-Al(OH)_3时的构型,探讨了它们对氧吸附的方式,从微观角度解释了提高电流密度的原因. 1.Ag-Al(OH)_3构型的优化:对Ag-Al(OH)_3催化剂的构型优化采用不带电荷自洽的EHMO方法,在M-340S计算机上进行.Al—O。

The geometry of Ag-Al(OH) 3 catalyst is optimized by EHMO method. The total energy of the side group adsorption of O2 on Ag-Al(OH)3 is minimum. When the Ag-Al(OH) 3 catalyst is used, an increase in current density of air (oxygen) electrode is expounded by the calculation of the population and the energy levels. The sum of the net charge of two oxygen atoms adsorbed is approximately -1.