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根据催化剂在催化反应过程中的情态与初始状态的不同,提出了活性催化体的催化模型,并按活性催化体各部分功能的不同,将活性催化体分为催化核、催化因基与催化基质三部分。通过一些催化实例分析,认为该模型可以较成功地解释许多催化过程,并能在一定程度上指导催化剂的选择。 本文从分子运动及分子间相互作用的观点,应用量子化学理论定性地讨论了催化因基在活性催化体中的开壳层结构的电子特征及其与反应分子的微扰作用,认为在活性催化体中具有复杂的催化势场作用;并指出,这种势场与活性催化体的组成、电子的开壳层结构及化学气氛有关。 所有的实验方法都只能提示机制,而不能证明机制,特别在催化反应过程中,过渡态或反应的中间动态过程,在目前条件下是无法直接测量的。但是某些文献中将反应系统中分离出来的活性催化体视为催化反应的中间体,并设计了许多催化循环。本文认为这种反应机制的分析依据是不够充分的,而应用催化势场理论可以避免上述在催化机制研究中出现的困难。
According to the difference between the modality and the initial state of the catalyst during the catalytic reaction, a catalytic model of the active catalyst is proposed. According to the different functions of the active catalyst, the active catalyst is divided into a catalyst core, a catalytic base and a catalytic substrate three parts. Through some examples of catalysis, we think that this model can explain many catalysis processes more successfully and can guide the choice of catalysis to a certain extent. In this paper, from the viewpoint of molecular motion and intermolecular interaction, the quantum chemistry theory is used to qualitatively discuss the electronic characteristics of open-shell structure and its perturbation with reactive molecules in active catalyst. It is considered that in active catalysis The body has a complex role of catalytic potential field; and pointed out that this potential field and active catalytic body composition, electronic open-shell structure and chemical atmosphere. All of the experimental methods can only suggest the mechanism, but can not prove the mechanism, especially in the catalytic reaction, transitional state or intermediate reaction process, under the current conditions can not be directly measured. However, in some references, the active catalyst isolated from the reaction system is considered as an intermediate for the catalytic reaction and many catalytic cycles are designed. This paper argues that the analytical basis of this reaction mechanism is not sufficient, and the application of catalytic potential field theory can avoid the above difficulties in the study of catalytic mechanism.