关键词: 吸附, 氧化物, 微分重叠全忽略近似, 碱金属化合物, 碳阳极

In this paper the absorption performance of alkaline metal oxide in carbon anode for aluminum electrolysis was studied by CNDO/2 method. The best model is obtained by optimizing in calculation of total energy and binding energy. It was found that the absorption total energy and binding energy varied with the molecular distance. The calculation result shows that the carbon anode can absorb alkaline metal oxide. After being absorped, the alkaline metal oxide can absorb oxygen, which may be a chemical absorption. The alkaline metal oxide in carbon anode for aluminum electrolysis plays a role of transmitting electrons and acts as one kind of catalyst for the oxidation reaction. The theoretical calculation results are in good agreement with the experimental ones. Reports referring to the effect of alkaline metal oxide in carbon anode by CNDO/2 method have not yet been found at present time.

Key words: ADSORPTION, OXIDE, CNDO APPROXIMATION, ALKALI METAL COMPOUNDS