Graph-theoretic and energetic exploration of catalytic pathways of the water-gas shift reaction |
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Authors: | LT Fan Yu-Chuan Lin Keith L Hohn Ferenc Friedler |
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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 |
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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. |
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Keywords: | Pathway Water-gas shift Graph-theoretic Identification Catalytic reaction |
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