文献类型：期刊文献

英文题名：CATKINAS: A large-scale catalytic microkinetic analysis software for mechanism auto-analysis and catalyst screening

作者：Chen, Jianfu[1,2];Jia, Menglei[1,2];Hu, Peijun[1,2,3];Wang, Haifeng[1,2]

机构：[1]East China Univ Sci & Technol, Ctr Computat Chem, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Res Inst Ind Catalysis, 130 Meilong Rd, Shanghai 200237, Peoples R China;[3]Queens Univ Belfast, Sch Chem & Chem Engn, Belfast BT9 5AG, Antrim, North Ireland

年份：2021

卷号：42

期号：5

起止页码：379

外文期刊名：JOURNAL OF COMPUTATIONAL CHEMISTRY

收录：;EI(收录号：20205109623279);WOS:【SCI-EXPANDED(收录号:WOS:000598322200001)】；

基金：National Key R&D Program of China, Grant/Award Number: 2018YFA0208602; National Natural Science Foundation of China, Grant/Award Numbers: 21873028, 91945302, 21703067; Shanghai Shuguang project, Grant/Award Number: 17SG30

语种：英文

外文关键词：density functional theory calculation; heterogeneous catalysis; microkinetics; Newton' s method; ODE time‐ integration

摘要：As an effective method to analyze complex catalytic reaction networks, microkinetic modeling is gaining increasing popularity in the catalytic activity evaluation and rational design of heterogeneous catalysts. An automated simulator with stable and reliable performance is especially useful and in great request. Here we introduce the CATKINAS package developed for large-scale microkinetic modeling and analysis. Featuring with a multilevel solver and a multifunctional analyzer, CATKINAS can provide both accurate solutions and various quantitative and automatic analysis for a wide range of catalytic systems. The structure and the basic workflow are overviewed with the multilevel solver particularly illustrated. Also, we take the CO methanation reaction as an example to illustrate the application and efficiency of the CATKINAS package.