Applied Surface Science Volume 219, Issues 1-2, 15 October 2003, Pages 167-173 doi:10.1016/S0169-4332(03)00593-2 Modeling of surface and bulk effects in thin-film Pd cathodes with high proton loading Nie Luo, George H. Miley, Andrei G. Lipson "Detailed FLAPW electronic structure calculations carried out for H at various sites and compositions of PdHx provides the following insights. It is confirmed that H hopping through tetrahedral sites is energetically more favorable than through bridging sites. H drifting appears to involve a partially charged positive ion because the proton attracts extra negative charge in its hopping path, which partially screens out the unit positive charge carried by the proton. Charge accumulation around the bridging site is shown to be relatively large and thus must be considered in evaluating catalytic properties associated with PdH surfaces."
