Graph-theoretic approach to the catalytic-pathway identification of methanol decomposition

Catalytic partial oxidation of methanol (MD) plays a key role in hydrogen production, which is the desirable fuel for both proton exchange membrane and direct methanol fuel cell systems. 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 (AP(i)'s) comprising IPi's have been reported. Such AP(i)'s can not be ignored in identifying dominant pathways.