{"title":"催化反应的信息熵","authors":"A. D. Zimina, A. A. Tukhbatullina, D. Sh. Sabirov","doi":"10.1134/S0012501623600365","DOIUrl":null,"url":null,"abstract":"<p>As structural descriptors in chemistry, indices based of information entropy are widely used. The change in information entropy in a chemical reaction is calculated as the difference of the values for the ensemble of products and the ensemble of reactants. In this work, for a generalized scheme of a catalytic reaction, analytical expressions were derived that relate the information entropy change in it with the parameters of individual steps and the corresponding overall equation. It was found that the sum of the parameters of individual steps is proportional to the information entropy change in the formal noncatalytic reaction, and the coefficient of proportionality is the fraction of atoms contained in reacting (forming) molecules of the ensemble of reactants (or products).</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.1000,"publicationDate":"2024-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Information Entropy of Catalytic Reaction\",\"authors\":\"A. D. Zimina, A. A. Tukhbatullina, D. Sh. Sabirov\",\"doi\":\"10.1134/S0012501623600365\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>As structural descriptors in chemistry, indices based of information entropy are widely used. The change in information entropy in a chemical reaction is calculated as the difference of the values for the ensemble of products and the ensemble of reactants. In this work, for a generalized scheme of a catalytic reaction, analytical expressions were derived that relate the information entropy change in it with the parameters of individual steps and the corresponding overall equation. It was found that the sum of the parameters of individual steps is proportional to the information entropy change in the formal noncatalytic reaction, and the coefficient of proportionality is the fraction of atoms contained in reacting (forming) molecules of the ensemble of reactants (or products).</p>\",\"PeriodicalId\":532,\"journal\":{\"name\":\"Doklady Physical Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.1000,\"publicationDate\":\"2024-01-31\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Doklady Physical Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1134/S0012501623600365\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Doklady Physical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1134/S0012501623600365","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
As structural descriptors in chemistry, indices based of information entropy are widely used. The change in information entropy in a chemical reaction is calculated as the difference of the values for the ensemble of products and the ensemble of reactants. In this work, for a generalized scheme of a catalytic reaction, analytical expressions were derived that relate the information entropy change in it with the parameters of individual steps and the corresponding overall equation. It was found that the sum of the parameters of individual steps is proportional to the information entropy change in the formal noncatalytic reaction, and the coefficient of proportionality is the fraction of atoms contained in reacting (forming) molecules of the ensemble of reactants (or products).
期刊介绍：
Doklady Physical Chemistry is a monthly journal containing English translations of current Russian research in physical chemistry from the Physical Chemistry sections of the Doklady Akademii Nauk (Proceedings of the Russian Academy of Sciences). The journal publishes the most significant new research in physical chemistry being done in Russia, thus ensuring its scientific priority. Doklady Physical Chemistry presents short preliminary accounts of the application of the state-of-the-art physical chemistry ideas and methods to the study of organic and inorganic compounds and macromolecules; polymeric, inorganic and composite materials as well as corresponding processes. The journal is intended for scientists in all fields of chemistry and in interdisciplinary sciences.
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
