Acta Chimica Sinica ›› 1998, Vol. 56 ›› Issue (6): 527-532. Previous Articles     Next Articles

Original Articles

炼铝用碳阳极中碱金属氧化物作用机理的量子化学研究

董贞俭;刘尚长;邱竹贤   

  1. 辽宁大学化学科学与工程学院;东北大学材料与冶金学院
  • 出版日期:1998-06-15 发布日期:1998-06-15

Quantum chemical study on the mechanism of alkaline metal oxide in carbon anode for aluminum electrolysis

DONG ZHENJIAN;LIU SHANGCHANG;QIU ZHUXIAN   

  • Online:1998-06-15 Published:1998-06-15

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

CLC Number: