Structure-Sensitive Scaling Relations: Adsorption Energies from Surface Site Stability

Roling, Luke T.; Abild-Pedersen, Frank

doi:10.1002/cctc.201701841

Title: Structure-Sensitive Scaling Relations: Adsorption Energies from Surface Site Stability

Journal Article · Sun Dec 31 00:00:00 EST 2017 · ChemCatChem

DOI:https://doi.org/10.1002/cctc.201701841· OSTI ID:1457171

^[1]; Abild-Pedersen, Frank ^[2]

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

Abstract The design of heterogeneous catalysts is accelerated by the identification of thermochemical reactivity descriptors, which enable the prediction of promising materials through efficient screening. Motivated by previous discoveries of linear scaling relations between the adsorption energies of related atoms and molecules, we present a new scaling between the adsorption energies of metal atoms and metal–adsorbate complexes, which can be used to directly predict catalytically relevant molecular adsorption energies. In contrast to existing models based on the coordination number of surface atoms alone, our model can predict adsorption energies with site‐by‐site resolution considering local structural effects and also has potential extensions to include contributions of neighboring metal identity in alloy systems. Integration of this scaling with a previously identified model for metal–metal interactions enables the accurate prediction of molecular adsorption energies on nanoparticles by performing only a small set of slab‐based calculations.

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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:: 1457171

Alternate ID(s):: OSTI ID: 1423493

Journal Information:: ChemCatChem, Vol. 10, Issue 7; ISSN 1867-3880

Publisher:: ChemPubSoc EuropeCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 41 works

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Predicting metal–metal interactions. I. The influence of strain on nanoparticle and metal adlayer stabilities Streibel, Verena; Choksi, Tej S.; Abild-Pedersen, Frank The Journal of Chemical Physics, Vol. 152, Issue 9 https://doi.org/10.1063/1.5130566	journal	March 2020
Predicting metal–metal interactions. II. Accelerating generalized schemes through physical insights Choksi, Tej S.; Streibel, Verena; Abild-Pedersen, Frank The Journal of Chemical Physics, Vol. 152, Issue 9 https://doi.org/10.1063/1.5141378	journal	March 2020
Unfolding adsorption on metal nanoparticles: Connecting stability with catalysis Dean, James; Taylor, Michael G.; Mpourmpakis, Giannis Science Advances, Vol. 5, Issue 9 https://doi.org/10.1126/sciadv.aax5101	journal	September 2019

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