Toward a new definition of surface energy for late transition metals

Boucher, Alexandre, Jones, Glenn and Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 2023. Toward a new definition of surface energy for late transition metals. Physical Chemistry Chemical Physics 25 (3) , pp. 1977-1986. 10.1039/D2CP04024G

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Abstract

Surface energy is a top-importance stability descriptor of transition metal-based catalysts. Here, we combined DFT calculations and a tiling scheme measuring surface areas of metal structures to develop a simple computational model based on Lorentzian trends predicting the average surface energy of the metal structure independently of their shape. We also used machine-learning protocols to build a Multi-Layer Perceptron algorithm improving the Lorentzian trend’s accuracy and with the ability to predict the surface energies of metal surfaces, nanoparticles, and sub-nanometer clusters, with a Mean Absolute Error of 0.091 J/m² at minimal computation cost.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Advanced Research Computing @ Cardiff (ARCCA) Cardiff Catalysis Institute (CCI) Chemistry
Publisher:	Royal Society of Chemistry
ISSN:	1463-9076
Funders:	EPSRC
Date of First Compliant Deposit:	15 December 2022
Date of Acceptance:	12 December 2022
Last Modified:	02 Aug 2024 08:37
URI:	https://orca.cardiff.ac.uk/id/eprint/154952

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