Scaling relationships and theory for vibrational frequencies of adsorbates on transition metal surfaces

Lansford, Joshua L.; Mironenko, Alexander V.; Vlachos, Dionisios G.

doi:10.1038/s41467-017-01983-6

Title: Scaling relationships and theory for vibrational frequencies of adsorbates on transition metal surfaces

Journal Article · Wed Nov 29 00:00:00 EST 2017 · Nature Communications

DOI:https://doi.org/10.1038/s41467-017-01983-6· OSTI ID:1470091

Lansford, Joshua L. ^[1]; Mironenko, Alexander V. ^[1]; Vlachos, Dionisios G. ^[1]

Univ. of Delaware, Newark, DE (United States)

Adsorbate vibrational excitations are an important fingerprint of molecule/surface interactions, affecting temperature contributions to the free energy and impacting reaction rate and equilibrium constants. Furthermore, vibrational spectra aid in identifying species and adsorption sites present in experimental studies. Despite their importance, knowledge of how adsorbate frequencies scale across materials is lacking. Here, by combining previously reported experimental data and our own density-functional theory calculations, we reveal linear correlations between vibrational frequencies of adsorbates on transition metal surfaces. Through effective-medium theory, linear muffin-tin orbital theory, and the d-band model, we rationalize the squares of the frequencies to be fundamentally linear in their scaling across transition metal surfaces. We identify the adsorbate-binding energy as a descriptor for certain molecular vibrations and rigorously relate errors in frequencies to errors in adsorption energies. Here, we also discuss the impact of scaling on surface thermochemistry and adsorbate coverage.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Catalysis Center for Energy Innovation (CCEI)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0001004

OSTI ID:: 1470091

Journal Information:: Nature Communications, Vol. 8, Issue 1; Related Information: CCEI partners with the University of Delaware (lead); Brookhaven National Laboratory; California Institute of Technology; Columbia University; University of Delaware; Lehigh University; University of Massachusetts, Amherst; Massachusetts Institute of Technology; University of Minnesota; Pacific Northwest National Laboratory; University of Pennsylvania; Princeton University; Rutgers University; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 20 works

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