Orbital-Specific Modeling of CO Chemisorption

2006/03/09 by Sara E. Mason, Mason, Sara E., Ilya Grinberg +3
Biochemistry, Genetics and Molecular Biology · Energy · Medicine · #CO2 Reduction Techniques and Catalysts #FOS: Physical sciences #Heme Oxygenase-1 and Carbon Monoxide #Materials Science (cond-mat.mtrl-sci) #Radiopharmaceutical Chemistry and Applications

paper · pdf · doi:10.48550/arxiv.cond-mat/0603275

openalex publication_date 2006/03/09 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

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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