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用键级守恒－Ｍｏｒｓｅ势法比较了ＣＨ３ＳＨ、ＣＨ３ＯＨ在Ｎｉ（１１１）、Ｐｔ（１１１）和Ｃｕ（１１１）面上的热分解反应性能．结果表明，由Ｎｉ至Ｐｔ再至Ｃｕ，ＣＨ３ＳＨ中Ｃ—Ｓ键断裂几率降低，而Ｓ—Ｈ键裂相对几率增加，而在Ｃｕ上仅发生Ｓ—Ｈ键裂．ＣＨ３ＯＨ在Ｎｉ上易解离为ＣＨ３和ＣＨ３Ｏ—，在Ｐｔ、Ｃｕ上则较难解离．按Ｎｉ、Ｐｔ、Ｃｕ的顺序，ＣＨ３Ｓ—选择性断裂Ｃ—Ｓ键的几率增加，而ＣＨ３Ｏ—则选择性断裂Ｃ—Ｈ键的几率增加．ＣＨ３ＸＨ、ＣＨ３Ｘ—（Ｘ＝Ｏ，Ｓ）解离活化能垒依Ｎｉ、Ｐｔ、Ｃｕ的顺序增加，ＣＨ３ＯＨ在Ｎｉ上最终解离为ＣＯ，而在Ｃｕ上则解离为Ｈ２ＣＯ．
The thermal decomposition reaction of CH3SH and CH3OH on Ni (111), Pt (111) and Cu (111) surfaces was compared by the bond-scale conservation-Morse potential method. The results show that the fracture probability of C-S bonds in CH3SH decreases from Ni to Pt to Cu, and the relative probability of S-H bond cleavage increases, whereas only S-H bond cleavage occurs on Cu. CH3OH is easily dissociated to CH3 and CH3O- on Ni, but difficult to dissociate on Pt and Cu. According to the order of Ni, Pt and Cu, the probability of CH3S-selective cleavage of C-S bonds increases, while that of CH3O-Selective cleavage of C-H bonds increases. The energy barrier for the dissociation activation of CH3XH and CH3X- (X = O, S) increases with the order of Ni, Pt and Cu, while CH3OH dissociates to CO in Ni and dissociates to H2CO in Cu.