(142b) Light Hydrocarbons Generation through Fischer-Tropsch Synthesis: Identification of Potentially Dominant Catalytic Pathways Via the Novel Graph-Theoretic Method and Energetic Analysis

Lin, Y. - Presenter, Academia Sinica

The Fischer-Tropsch synthesis (FTS) for the production of widely distributed hydrocarbons through the catalytic hydrogenation of carbon monoxide (CO) has been intensively and extensively explored since its discovery in the early 1920's. This is attributable to its immense theoretical as well as practical importance. Naturally, such exploration would be greatly facilitated if the feasible or dominant catalytic pathways (mechanisms) of FTS can be determined. The stoichiometrically feasible and independent catalytic pathways (IPi's) of FTS have been exhaustively identified via the rigorous graph-theoretic method based on P-graphs (process graphs). The most extensive set of elementary reactions available, which numbers 26, has yielded 24 IPi's in less than one second on a PC (Pentium 4, CPU 3.06Hz and 1G RAM). The plausibly dominant pathways have been selected from the stoichiometrically feasible pathways through the analysis of activation energies of these pathways. Naturally, the dominant pathway or pathways need ultimately be discriminated among these plausible pathways via various means such, as in-situ spectroscopic measurements of active species participating in the plausibly dominant pathways and the regression analysis of rate data on the mechanistic models derived from them.


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