Predicting Adsorption Properties of Catalytic Descriptors on Bimetallic Nanoalloys with Site-Specific Precision

Choksi, Tej S.; Roling, Luke T.; Streibel, Verena; Abild-Pedersen, Frank

doi:10.1021/acs.jpclett.9b00475

Title: Predicting Adsorption Properties of Catalytic Descriptors on Bimetallic Nanoalloys with Site-Specific Precision

Journal Article · Mon Mar 25 00:00:00 EDT 2019 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.9b00475· OSTI ID:1529386

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^[2]; Streibel, Verena ^[1];

^[3]

SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford Univ., CA (United States)
Stanford Univ., CA (United States)
SLAC National Accelerator Lab., Menlo Park, CA (United States)

Bimetallic nanoparticles present a vastly tunable structural and compositional design space rendering them promising materials for catalytic and energy applications. Yet it remains an enduring challenge to efficiently screen candidate alloys with atomic level specificity while explicitly accounting for their inherent stabilities under reaction conditions. Herein, by leveraging correlations between binding energies of metal adsorption sites and metal–adsorbate complexes, we predict adsorption energies of typical catalytic descriptors (OH*, CH₃*, CH*, and CO*) on bimetallic alloys with site-specific resolution. We demonstrate that our approach predicts adsorption energies on top and bridge sites of bimetallic nanoparticles having generic morphologies and chemical environments with errors between 0.09 and 0.18 eV. By forging a link between the inherent stability of an alloy and the adsorption properties of catalytic descriptors, we can now identify active site motifs in nanoalloys that possess targeted catalytic descriptor values while being thermodynamically stable under working conditions.

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

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

Grant/Contract Number:: AC02-76SF00515

OSTI ID:: 1529386

Journal Information:: Journal of Physical Chemistry Letters, Vol. 10, Issue 8; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 33 works

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