Sudarshan Vijay^1*, Georg Kastlunger^1*, Karen Chan^1*, Jens Nørskov^1*

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), https://doi.org/10.24435/materialscloud:m2-fp

Description

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.

Materials Cloud sections using this data

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File name	Size	Description
limits_to_scaling.zip MD5md5:1b90c06332b3bceec46856725b47ab63	2.3 GiB	AiiDA archive containing the files needed to reproduce the results from the manuscript.

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Keywords

Catalysis Scaling Relations d-band model