Cardiff University | Prifysgol Caerdydd ORCA
Online Research @ Cardiff 
WelshClear Cookie - decide language by browser settings

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

[thumbnail of d2cp04024g.pdf]
Preview
PDF - Published Version
Available under License Creative Commons Attribution.

Download (2MB) | Preview
License URL: http://creativecommons.org/licenses/by/3.0/
License Start date: 12 December 2022

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: Chemistry
Cardiff Catalysis Institute (CCI)
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: 19 Jun 2023 16:34
URI: https://orca.cardiff.ac.uk/id/eprint/154952

Actions (repository staff only)

Edit Item Edit Item

Downloads

Downloads per month over past year

View more statistics