Effects of d -band shape on the surface reactivity of transition-metal alloys

The $d$-band shape of a metal site, governed by the local geometry and composition of materials, plays an important role in determining trends of the surface reactivity of transition-metal alloys. We discuss this phenomenon using the chemisorption of various adsorbates such as C, N, O, and their hydrogenated species on Pd bimetallic alloys as an example. For many alloys, the $d$-band center, even with consideration of the $d$-band width and $\mathit{sp}$ electrons, can not describe variations in reactivity from one surface to another. We investigate the effect of the $d$-band shape, represented by higher moments of the $d$ band, on the local electronic structure of adsorbates, e.g., energy and filling of…

• BE
  Basic Energy Sciences