Design of a Surface Alloy Catalyst for Steam Reforming

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The calculation is done selfconsistently with ultrasoft pseudopotentials a slab of three metal layers and plane waves with kinetic energies up to 25 rydberg at 54 k-points in the first Brillouin zone. Relaxation of the C and the metal atoms in the outermost surface layer is included. Exchange and correlation effects are described within the generalized gradient approximation of J. P. Perdew et al. [ Phys. Rev. B. 46 6671 (1992)].

We gratefully acknowledge the important preparative work by J. Hyldtoft as well as help and suggestions from I. Alstrup and J. Rostrup-Nielsen. The present work was financed in part by the Danish Research Councils through the Center for Surface Reactivity DANSYNC and grant 9501775. We also thank Hasylab for offering beamtime at the ROEMO II EXAFS spectrometer. The Center for Atomic-scale Materials Physics (CAMP) is sponsored by the Danish National Research Foundation. A patent application describing the use of Au/Ni as a steam-reforming catalyst has been submitted [DK patent application 0683/97 (1997)].