Catalytic-Pathway Identification for Methanol Decomposition on Pt (1 1 1) Via the Graph-Theoretic Method Based on P-Graphs

Yu-Chuan Lin1, L. T. Fan1, Shahram R. Shafie1, Botond Bertok2, and Ferenc Friedler2. (1) Department of Chemical Engineering, Kansas State University, 1005 Durland Hall, Manhattan, KS 66506, (2) Department of Computer Science, University of Veszprém, Egyetem u. 10., Veszprém, H-8200, Hungary

Catalytic decomposition of methanol (MD) plays a significant role in the production of hydrogen, which is deemed to be one of the most, if not the most, desirable clean fuels. Thus, the catalytic mechanisms, or pathways, of MD have lately been the focus of intense research interest. Recently, the feasible independent pathways (IPi's) have been reported on the basis of a set of highly plausible elementary reactions. Nevertheless, no feasible acyclic combined pathways (APi's) comprising IPi's have been concomitantly reported. Such APi's can not be ignored in identifying dominant pathways, as demonstrated in the current work.