Atomic and molecular adsorption on Pd(111)

► Calculated binding geometries and energies of small adsorbates on Pd(111). ► Calculated vibrational frequencies of adsorbates on Pd(111). ► Estimated diffusion barriers of adsorbates on Pd(111). ► Evaluated thermochemistry for NO, CO, N2, NH3, and CH4 decomposition on Pd(111).