首页 | 本学科首页   官方微博 | 高级检索  
     


Graph-theoretic and energetic exploration of catalytic pathways of the water-gas shift reaction
Authors:LT Fan  Yu-Chuan Lin  Keith L Hohn  Ferenc Friedler
Affiliation:a Department of Chemical Engineering, Kansas State University, 105 Durland Hall, Manhattan, KS 66506-5102, U.S.A.
b Department of Computer Science, University of Pannonia, Egyetem u. 10, Veszprem H-8200, Hungary
Abstract:The catalytic mechanisms or pathways of water-gas shift (WGS) reaction have been the focus of intense research interest because of its immense importance in hydrogen production. At the outset, 116 stoichiometrically feasible independent pathways (IPi's) have been exhaustively generated within 2 s on a PC through a novel graph-theoretic method based on P-graphs (process graphs) from a set of 17 plausible elementary reactions. This is followed by the determination of IP18 among these 116 stoichiometrically feasible IPi's as the plausibly dominant pathway via energetic analysis.
Keywords:Pathway  Water-gas shift  Graph-theoretic  Identification  Catalytic reaction
本文献已被 ScienceDirect 等数据库收录!
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号