本文采用ＣＮＤＯ／２方法研究了炼铝用碳阳极中添加三氟化铝的吸附行为，通过优化得到了吸附的最佳模型．量子化学计算结果表明：三氟化铝添加到炼铝用碳阳极中起传输电子的电桥作用，是碳阳极发生空气氧化以及铝电解时生成氧气的氧化反应的抑制剂，理论计算与实验结果吻合较好 In this paper, the CNDO / 2 method was used to study the adsorption behavior of aluminum trifluoride added to the aluminum anode during aluminum smelting. The best adsorption model was obtained through optimization. Quantum chemical calculation results show that the addition of aluminum trifluoride to the carbon anode of aluminum smelting serves as the bridge of electron transport and is an inhibitor of air oxidation of the carbon anode and the oxidation reaction of oxygen generated during the electrolysis. The theoretical calculation and experimental results Good agreement