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用ab initio方法,在Lanl2mb水平上研究了8种二烷基二硫代磷酸盐(MDDP,M=La,Y,Sc,B,Al)的几何构型和电子结构,比较了8种系列化合物的化学键强度,反应活性位置和摩擦学性能。用前线分子轨道理论分析了反应的活性原子和活性键。结果表明,化合物Ⅰ-Ⅶ在摩擦过程中活性位置为M1-S10原子,其优先断裂的化学键为M-S,S-P,P=S和P-O;化合物Ⅷ在摩擦过程中活性位置为S2-S10原子,其优先断裂的化学键为S-P,P=S和P-O。根据计算结果粗略推测8种二烷基二硫代磷酸盐的摩擦学性能为:Ⅷ>Ⅱ>Ⅵ>Ⅴ>Ⅶ;Ⅰ>Ⅱ>Ⅲ>Ⅳ,可以预见二烷基二硫代磷酸硼应该是一种性能优良的极压抗磨润滑添加剂。
The geometries and electronic structures of eight dialkyldithiophosphates (MDDP, M = La, Y, Sc, B, Al) were investigated at ab initio level using the ab initio method. Eight series of compounds Bond strength, reactive site and tribological properties. The frontier molecular orbital theory was used to analyze the active atoms and active bonds of the reaction. The results show that the active sites of compound Ⅰ-Ⅶ are M1-S10 atoms during the rubbing process, and the chemical bonds preferentially broken are MS, SP, P = S and PO. The active site of compound VIII is S2-S10 atom during the rubbing process. The chemical bonds preferentially broken are SP, P = S and PO. According to the calculation results, it is presumed that the tribological properties of 8 dialkyldithiophosphates are: Ⅷ> Ⅱ> Ⅵ> Ⅴ> Ⅶ; Ⅰ> Ⅱ> Ⅲ> Ⅳ. Is an excellent performance extreme pressure anti-wear lubricant additives.