Fischer-Tropsch synthesis plays an important role in the industrial productionof liquid fuels and other hydrocarbons, but the mechanism remains controversiala century after its discovery.  Recent experiments found what appeared to bethe first surface science evidence for the alkenyl mechanism with a vinyl   intermediate on V(100).  Using density functional theory, microkineticmodeling, and careful validation against the experimental data, we propose a   different Fischer-Tropsch mechanism on V(100), in which ethylidene plus                methylidene is the key chain-growth step, not vinyl plus methylene.  Our newmechanism explains many of the experimental observations, and it even predictedthe presence of a previously unobserved isotopomer of methane for which newexperimental evidence has been uncovered.  This new, V(100) mechanism also     shares many features with DFT predictions on other transition metal surfaces, providing a link between the V(100) experiments with what occurs in practical  Fischer-Tropsch catalysts.

New insights into Fischer-Tropsch synthesis: Reinterpreting recent V(100) experiments with DFT

243rd National Meeting (2012)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.