Atomic adsorption on pristine graphene along the Periodic Table of Elements - From PBE to non-local functionals

TL;DR

This study provides a comprehensive database of atomic adsorption energies on pristine graphene across the periodic table, highlighting the importance of dispersion interactions and offering insights into adsorption trends.

Contribution

It offers the first complete database of adsorption energies for elements up to Z=86 on graphene using various DFT functionals, including dispersion corrections.

Findings

Dispersion interactions significantly affect adsorption energies.

Adsorption is exothermic for all elements studied.

Trends along groups and rows of the periodic table are analyzed.

Abstract

The understanding of atomic adsorption on graphene is of high importance for many advanced technologies. Here we present a complete database of the atomic adsorption energies for the elements of the Periodic Table up to the atomic number 86 (excluding lanthanides) on pristine graphene. The energies have been calculated using the projector augmented wave (PAW) method with PBE, long-range dispersion interaction corrected PBE (PBE+D2, PBE+D3) as well as non-local vdW-DF2 approach. The inclusion of dispersion interactions leads to an exothermic adsorption for all the investigated elements. Dispersion interactions are found to be of particular importance for the adsorption of low atomic weight earth alkaline metals, coinage and s-metals (11th and 12th groups), high atomic weight p-elements and noble gases. We discuss the observed adsorption trends along the groups and rows of the Periodic Table as well some computational aspects of modelling atomic adsorption on graphene.