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Accelerating the theoretical study of Li-polysulphide adsorption on single-atom catalysts via machine learning approaches

Eleftherios Andritsos1*, Kevin Rossi2*

1 Department of Physics, King’s College London, Strand, London, WC2R 2LS, UK

2 Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), CH-1951 Sion, Valais, Switzerland

* Corresponding authors emails: elefandas@gmail.com, kevin.rossi@epfl.ch
DOI10.24435/materialscloud:zz-w3 [version v2]

Publication date: Apr 05, 2022

How to cite this record

Eleftherios Andritsos, Kevin Rossi, Accelerating the theoretical study of Li-polysulphide adsorption on single-atom catalysts via machine learning approaches, Materials Cloud Archive 2022.48 (2022), doi: 10.24435/materialscloud:zz-w3.


Li–S batteries are a promising alternative to Li-ion batteries, offering large energy storage capacity and wide operating temperature range. However, their performance is heavily affected by the Li-polysulphide (LiPS) shuttling. Computational screening of LiPS adsorption on single-atom catalyst (SAC) substrates is of great aid to the design of Li–S batteries which are robust against the LiPS shuttling from the cathode to the anode and the electrolyte. To facilitate this process, we develop a machine learning (ML) protocol to accelerate the systematic mapping of dominant local energy minima found with calculations based on the density functional theory (DFT), and, in turn, fast screening of LiPS adsorption properties on SACs. We first validate the approach by probing the potential energy surface for LiPS adsorbed on graphene decorated with a Fe–N4–C SAC. We identify minima whose binding energies are better or on par with the one previously reported in the literature. We then move to analyse the adsorption trends on Zn–N4–C SAC and observe similar adsorption strength and behaviour with the Fe–N4–C SAC, highlighting the good predictive power of our protocol. Our approach offers a comprehensive and computationally efficient alternative to conventional approaches studying LiPS adsorption

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File name Size Description
35.3 KiB GCH Li2S notebook example
88.2 KiB Li2S notebook model train test and validation
1.5 MiB training structure with energy labels
203 Bytes readme file
3.8 KiB input file 1 CASTEP example
586 Bytes input file 2 CASTEP example


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External references

Preprint (Preprint where the data is discussed)


batteries minima search generalised convex hull

Version history:

2022.48 (version v2) [This version] Apr 05, 2022 DOI10.24435/materialscloud:zz-w3
2022.47 (version v1) Apr 01, 2022 DOI10.24435/materialscloud:5a-vm