GAP interatomic potential for PdAu:H nanoparticle simulation

Gaussian approximation potential (GAP) [1] for the palladium-gold-hydrogen system. It can be safely used to generate PdAu nanoparticles throughout the whole composition range and to hydrogenate them: add adsorbed H on the surface as well as intercalated hydrogen. For any other system, and for high hydrogen concentrations, the accuracy and stability of the potential should be specifically tested (e.g., against reference DFT calculations). It has been fitted with gap_fit [2] by following a similar recipe as that of the PtAu:H potential [3, 4].

The calculations were carried out at the PBE level of theory [5] using the VASP code [6,7]. This potential uses 2-body (distance_2b) and SOAP-type descriptors (soap_turbo) [8,9]. The files can be used both with QUIP/GAP (compiled with the soap_turbo libraries) and TurboGAP [10]. The reference publication for this potential will be added in time (e.g., when a preprint is a valable, and then updated when a journal publication is available).

Financial support from the Research Council of Finland and computational resources from CSC (the Finnish IT Center for Science) and Aalto University's Science-IT project are gratefully acknowledged.

References

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S. Klawohn, J.P. Darby, J.R. Kermode, G. Csányi, M.A. Caro, and A.P. Bartók. J. Chem. Phys. 159, 174108 (2023).

J. Kloppenburg and M.A. Caro. Zenodo (2024), DOI: 10.5281/zenodo.11184039.

J. Kang, J. Kloppenburg, J. Sheng, Z. Xu, K. Meinander, H. Jiang, Z.-P. Lv, E.I. Kauppinen, Q. Zhang, X. Chen, M. Vikberg, O. Ikkala, M.A. Caro, and B. Peng. ACS Catal. 15, 9928 (2025).

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VASP: http://vasp.at

G. Kresse and J. Furthmüller. Phys. Rev. B 54, 11169 (1996).

A.P. Bartók, R. Kondor, and G. Csányi. Phys. Rev. B 87, 184115 (2013).

M.A. Caro. Phys. Rev. B 100, 024112 (2019).

TurboGAP: http://turbogap.fi