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Limits to scaling relations between adsorption energies?

Sudarshan Vijay1*, Georg Kastlunger1*, Karen Chan1*, Jens Nørskov1*

1 CatTheory, Department of Physics, Technical University of Denmark, DK-2800, Kgs. Lyngby, Denmark

* Corresponding authors emails: vijays@fysik.dtu.dk, geokast@dtu.dk, kchan@fysik.dtu.dk, jkno@dtu.dk
DOI10.24435/materialscloud:m2-fp [version v1]

Publication date: Nov 10, 2022

How to cite this record

Sudarshan Vijay, Georg Kastlunger, Karen Chan, Jens Nørskov, Limits to scaling relations between adsorption energies?, Materials Cloud Archive 2022.145 (2022), doi: 10.24435/materialscloud:m2-fp.


Linear scaling relations have led to an understanding of trends in catalytic activity and selectivity of many reactions in heterogeneous and electro-catalysis. Yet, linear scaling between the chemisorption energies of any two small molecule adsorbates is not guaranteed. A prominent example is the lack of scaling between the chemisorption energies of carbon and oxygen on transition metal surfaces. In this work, we show that this lack of scaling originates from different re-normalised adsorbate valence energies of lower-lying oxygen versus higher-lying carbon. We develop a model for chemisorption of small molecule adsorbates within the d-band model by combining a modified form of the Newns-Anderson hybridisation energy with an effective orthogonalization term. We develop a general descriptor to a priori determine if two adsorbates are likely to scale with each other. This record contains the AiiDA archive required to reproduce all calculations in the manuscript.

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Catalysis Scaling Relations d-band model

Version history:

2022.145 (version v1) [This version] Nov 10, 2022 DOI10.24435/materialscloud:m2-fp