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根据提出的合成气反应机理，用键级守恒－Ｍｏｒｓｅ势方法计算了Ｒｈ（１１１）面上合成气转化为甲醇、乙醇过程中各基元反应的活化能，结果表明ＣＯｓ＋Ｈｓ→ＨＣＯｓ、Ｈ２ＣＯｓ（或ＨＣＯＨｓ）＋Ｈｓ→ＣＨ２，ｓ＋ＯＨｓ分别是甲醇、乙醇生成反应中活化能最大的基元反应．通过考察Ｈ２／Ｄ２同位素效应，发现在高活性Ｒｈ基催化剂上，甲醇、乙醇生成反应同时表现出显著的氘逆同位素效应，表明这两个反应的速控步骤均为一步加氢反应，这与键级守恒的计算结果相符．
According to the proposed reaction mechanism of syngas, the activation energy of each elementary reaction during the conversion of syngas to methanol and ethanol on Rh (111) surface was calculated by the bond-scale conservation-Morse potential method. The results showed that COs + Hs → HCOs, HCOHs) + Hs → CH2, s + OHs are the elementary reactions with the largest activation energy in methanol and ethanol production respectively. By investigating the H2 / D2 isotope effect, it was found that the formation reaction of methanol and ethanol showed a significant isotopic effect of deuterium on the highly active Rh-based catalyst, indicating that the rate-controlling steps of the two reactions were all one-step hydrogenation reaction, Key-level conservation of the calculated results.