Motivated by exploration of alternative fuel cells, we present a theoretical study of the structure of cyclopropane and its behavior on Ti(0001), Cr(110), Fe(110), Co(0001) and
Pt(111) surfaces by density functional theory (DFT) and extended Hückel (eH) methods. We placed the cyclopropane molecule on each surface (M-C 2 Å → 3.5 Å) with the carbon ring parallel to the
surface and also with the plane of the ring tilted away from the surface normal (so as to be in position to form a metallocylopentane structure). Although cyclopropane is a highly strained,
reactive molecule, when initially placed in a parallel orientation to the surface, no dissociative chemisorption was apparent. However, when C3H6 was placed on Ti(0001) with the plane of the ring
tilted away from the surface normal, dissociative chemisorption was observed, not by breaking C-C bonds but through hydrogen abstraction.
Cornell Center for Materials Research
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