Density Functional Theory Study of Adsorption and Decomposition of H(2)S on Pd(111), Cu(111) and Pdcu(110)

Decomposition of H2S on Pd(111), Cu(111) and PdCu(110) For all the surfaces investigated, we utilized a slab consisting of three layers. 4×4 surface cells were used for Pd(111) and Cu(111) (16 atoms/layer) whereas the surface cell for PdCu(110) is 4×5 (18 atoms/layer). Adsorbate was adsorbed on one side of the slabs and all the atoms except the bottom layer were allowed to relax. This corresponds to a coverage of roughly θ=0.06 ML for all the surfaces considered here. The geometrical optimizations were done using a dynamical-quenching like technique and the structural parameters were considered as converged when the atomic forces were less than 0.03 eV/Å. For the Brillouin zone integration, a 3 × 3 MonkhorstPack k-point grid 11 and cutoff of 234 eV was used for the plane wave basis set. Dominic R. Alfonso, Anthony V. Cugini and Dan Sorescu