{"title":"用 R dot 方法建立贵金属上 WGS 的动力学模型","authors":"Ravikiran Mandapaka","doi":"10.1515/ijcre-2023-0231","DOIUrl":null,"url":null,"abstract":"\n Water Gas shift reaction (WGS) kinetics are prominent in reactions involving hydrocarbons. Often the rate expressions developed for WGS have narrow application for wider experimental conditions. On the other hand, DFT based microkinetic models developed for WGS can predict the experimental trend, however, developing rate expressions for the same can be difficult owing to the validity of different approximations and assumptions. In this context, R dot approach has been used in this study to develop rate expressions for WGS over Pt, Rh. Using this approach, the rate determining steps of the mechanisms proposed, validation with experimental data and most abundant reaction intermediate (MARI) analysis was carried out. Based on the interpreted results it has been seen that the R dot approach was able to predict the experimental trend to good degree of accuracy in line with the predictions of quasi steady state (QSS) approach.","PeriodicalId":51069,"journal":{"name":"International Journal of Chemical Reactor Engineering","volume":"9 4","pages":""},"PeriodicalIF":1.6000,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"R dot approach for kinetic modelling of WGS over noble metals\",\"authors\":\"Ravikiran Mandapaka\",\"doi\":\"10.1515/ijcre-2023-0231\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"\\n Water Gas shift reaction (WGS) kinetics are prominent in reactions involving hydrocarbons. Often the rate expressions developed for WGS have narrow application for wider experimental conditions. On the other hand, DFT based microkinetic models developed for WGS can predict the experimental trend, however, developing rate expressions for the same can be difficult owing to the validity of different approximations and assumptions. In this context, R dot approach has been used in this study to develop rate expressions for WGS over Pt, Rh. Using this approach, the rate determining steps of the mechanisms proposed, validation with experimental data and most abundant reaction intermediate (MARI) analysis was carried out. Based on the interpreted results it has been seen that the R dot approach was able to predict the experimental trend to good degree of accuracy in line with the predictions of quasi steady state (QSS) approach.\",\"PeriodicalId\":51069,\"journal\":{\"name\":\"International Journal of Chemical Reactor Engineering\",\"volume\":\"9 4\",\"pages\":\"\"},\"PeriodicalIF\":1.6000,\"publicationDate\":\"2024-05-24\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"International Journal of Chemical Reactor Engineering\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://doi.org/10.1515/ijcre-2023-0231\",\"RegionNum\":4,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"Chemical Engineering\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Chemical Reactor Engineering","FirstCategoryId":"5","ListUrlMain":"https://doi.org/10.1515/ijcre-2023-0231","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"Chemical Engineering","Score":null,"Total":0}
R dot approach for kinetic modelling of WGS over noble metals
Water Gas shift reaction (WGS) kinetics are prominent in reactions involving hydrocarbons. Often the rate expressions developed for WGS have narrow application for wider experimental conditions. On the other hand, DFT based microkinetic models developed for WGS can predict the experimental trend, however, developing rate expressions for the same can be difficult owing to the validity of different approximations and assumptions. In this context, R dot approach has been used in this study to develop rate expressions for WGS over Pt, Rh. Using this approach, the rate determining steps of the mechanisms proposed, validation with experimental data and most abundant reaction intermediate (MARI) analysis was carried out. Based on the interpreted results it has been seen that the R dot approach was able to predict the experimental trend to good degree of accuracy in line with the predictions of quasi steady state (QSS) approach.
期刊介绍:
The International Journal of Chemical Reactor Engineering covers the broad fields of theoretical and applied reactor engineering. The IJCRE covers topics drawn from the substantial areas of overlap between catalysis, reaction and reactor engineering. The journal is presently edited by Hugo de Lasa and Charles Xu, counting with an impressive list of Editorial Board leading specialists in chemical reactor engineering. Authors include notable international professors and R&D industry leaders.