Graph-theoretic and energetic exploration of catalytic pathways of the water-gas shift reaction

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 (IP_i'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 IP_i's as the plausibly dominant pathway via energetic analysis.