Orbital-Specific Modeling of CO Chemisorption
  We demonstrate that variations in molecular chemisorption energy on different metals, different surface terminations, and different strain conditions can be accounted for by orbital-specific changes in the substrate electronic structure. Our density functional theory data set, spanning three metals, two surface terminations, and five strain states, is fit to a single model based on tight binding. A crucial aspect of the model is decomposition of the $d$-band into contributions from the five $d$ atomic orbitals. This provides a representation of the energy levels of the substrate that are directly relevant to the chemisorption bond, leading to accurate prediction of chemisorption trends. 
Sara E. Mason, Ilya Grinberg, and Andrew M. Rappe