Rahul Nabar1, Amit A. Gokhale1, and Manos Mavrikakis2. (1) UW-Madison, 1415 Engineering Dr., Madison, WI 53706, (2) Department of Chemical Engineering, University of Wisconsin - Madison, 1415 Engineering Dr., Madison, WI 53706
Fischer-Tropsch synthesis represents an industrially important catalytic reaction for the formation of higher hydrocarbons, starting from synthesis gas (CO and H2). A periodic, self-consistent, Density Functional Theory analysis of the elementary steps up to C2 hydrogenation on pure Fe(110), subsurface-carbon modified Fe(110), and Pt-modified Fe(110) surfaces will be presented and contrasted to the corresponding elementary steps on Cobalt surfaces.
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www.engr.wisc.edu/che/faculty/mavrikakis_manos.html#address