Adsorbate induced reconstruction of cobalt surfaces

Coverage dependence adsorption of intermediates typical for syngas conversion is studied theoretically on FCC-cobalt surfaces. The FCC structure is relevant for cobalt particles active in this reaction. Emphasis on the analysis is on the thermodynamics of surface reconstruction as a function of surface adsorbate and surface coverage. An important result is the finding that only adsorbed carbon induced reconstruction of FCC-CO(1 1 1) to FCC-CO(1 0 0) as well as the clock reconstruction for the two surfaces. (C) 2007 Elsevier B.V. All rights reserved.