Charting the Atomic C Interaction with Transition Metal Surfaces
Oriol Piqué, Iskra Z. Koleva, Albert Bruix, Francesc Viñes, Hristiyan A. Aleksandrov, Georgi N. Vayssilov, Francesc Illas
Abstract
-band center being found the most suitable one, although machine learning protocols also underscore the importance of the surface energy and the site coordination number. Descriptors have also been tested for diffusion barriers, with ad/absorption energies and the difference in energy between minima being the most appropriate ones. Furthermore, multivariable, polynomial, and random forest regressions show that both thermodynamic and kinetic data are better described when using a combination of different descriptors. Therefore, looking for a single perfect descriptor may not be the best quest, while combining different ones may be a better path to follow.