English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Vacancies in graphene present sites of altered chemical reactivity and openpossibilities to tune graphene properties by defect engineering. Theunderstanding of chemical reactivity of such defects is essential forsuccessful implementation of carbon materials in advanced technologies. Wereport the results of a systematic DFT study of atomic adsorption on graphenewith a single vacancy for the elements of rows 1 to 6 of the Periodic Table ofElements (PTE), excluding lanthanides. The calculations have been performedusing PBE, long-range dispersion interaction-corrected PBE (PBE+D2 and PBE+D3)and non-local vdW-DF2 functional. We find that most elements strongly bind tothe vacancy, except for the elements of groups 11 and 12, and noble gases, forwhich the contribution of dispersion interaction to bonding is mostsignificant. The strength of the interaction with the vacancy correlates withthe cohesive energy of the elements in their stable phases: the higher thecohesive energy is the stronger bonding to the vacancy can be expected. As mostatoms can be trapped at the SV site we have calculated the potentials ofdissolution and found that in most cases the metals adsorbed at the vacancy aremore "noble" than they are in their corresponding stable phases.

Atomic adsorption on graphene with a single vacancy: systematic DFT study through the Periodic Table of Elements