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近代催化理论中已引入电子理论和络合物分子轨道理论,在定性选择催化剂的工作上进展较快,但定量上的探讨发展较慢。50多年来除了多位理论在定量方面有过较系统的报导外,还未见其他系统定量理论问世。多位理论的定量选择规则,在“结构因素”上是以原子半径大小为基础,而在“能量因素”上是以吸附键能的大小为基础。因没有将反应分子本身的结构参数(键能、键角、键距)和催化剂本身的结构参数(晶格结构常数、晶面活性、电子逸出功)联系起来,仍难于解决催化剂的选择问题。
In modern catalysis theory, electronic theory and molecular orbital theory of complex have been introduced, and progress in the process of qualitative selection of catalysis has progressed rapidly, but the quantitative research has been developing slowly. In addition to the more than 50-odd years of systematic quantitative reporting, there have been no other systematic quantitative theories. The rule of quantitative selection of multiple theories is based on the atomic radius in “structural elements” and on the “energy factor” in terms of the energy of the adsorbed bonds. It is still difficult to solve the problem of catalyst selection because the structural parameters of the reaction molecule (bond energy, bond angle, bond distance) and the structural parameters of the catalyst itself (lattice structure constant, crystal face activity, electron work function) are not linked .