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Orbital-Specific Modeling of CO Chemisorption

Sara E. Mason·Ilya Grinberg·Andrew M. Rappe
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Abstract

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.

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Sara E. Mason, Ilya Grinberg, Andrew M. Rappe. 2006-03-09. Orbital-Specific Modeling of CO Chemisorption. https://arxiv.org/abs/cond-mat/0603275

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