Accurate prediction of binding energies for two‐dimensional catalytic materials using machine learning
Download (1.99 MB)
-
Altmetric Citations
Melisande Fischer, Julia; Hunter, Michelle; Hankel, Marlies; Searles, Debra J.; Parker, Amanda J.; Barnard, Amanda
Description
The binding energy of small molecules on two‐dimensional (2D) single atom catalysts influences their reaction efficiency and suitability for different applications. In this study, the binding energy on single metal atoms to N‐doped graphene defects was predicted using random forest regression based on approximately 1700 previously generated density functional theory simulations of catalytic reactions. Three different structural feature groups containing hundreds of individual structural...[Show more]
Collections | ANU Research Publications |
---|---|
Date published: | 2020 |
Type: | Journal article |
URI: | http://hdl.handle.net/1885/219502 |
Source: | ChemCatChem |
DOI: | 10.1002/cctc.202000536 |
Download
File | Description | Size | Format | Image |
---|---|---|---|---|
ChemCatChem 12 (2020) 5109.pdf | main article | 1.99 MB | Adobe PDF |
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.
Updated: 17 November 2022/ Responsible Officer: University Librarian/ Page Contact: Library Systems & Web Coordinator