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This content will become publicly available on December 31, 2018

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

Here, 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.
ORCiD logo [1] ;  [2]
  1. Stanford Univ., Stanford, CA (United States)
  2. SLAC National Accelerator Lab., Menlo Park, CA (United States)
Publication Date:
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Additional Journal Information:
Journal Volume: 10; Journal Issue: 7; Journal ID: ISSN 1867-3880
ChemPubSoc Europe
Research Org:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; coordination number; density functional theory; heterogeneous catalysis; nanoparticles; transition metals
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1423493