Periodic, density functional theory (DFT-GGA) calculations, using PW91 (self-consistently) and RPBE functionals, have been employed to determine preferred binding sites, adsorbate structures, and binding energies for the adsorption of atomic (H, N, O, S, and C), molecular (NO and CO), and radical (OH) species on Cu(111) and CuSn(0001) alloy surfaces. Our results indicate the following order in the binding energies from the least to the most strongly bound: NO
Revised: September 17, 2010 |
Published: September 16, 2004
Citation
Gokhale A.A., G.W. Huber, J.A. Dumesic, and M. Mavrikakis. 2004.Effect of Sn on the Reactivity of Cu Surfaces.Journal of Physical Chemistry B 108, no. 37:14062-14073. doi:10.1021/jp048013c