Stability and effects of carbon-induced surface reconstructions in cobalt Fischer-Tropsch synthesis

This computational study of carbon induced reconstruction of Co surfaces demonstrates that surface reconstruction is stable in the presence of a hydrogen at low coverage. These reconstructions can create new sites that allow for low activation energy CO dissociation. Carbon induced surface reconstruction of the edge of the Fcc-Co(221) step surface will result in highly reactive step-edge sites. Such sites also provide a low activation energy for carbon to diffuse into the subsurface layer of cobalt. (C) 2016 Elsevier B.V. All rights reserved.