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 Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

Nitrogen doped graphene and carbon nanotubes are popularly in focus asmetal-free electro-catalysts for oxygen reduction reactions (ORR) central tofuel-cells. N doped CNTs have been also reported to chemisorb mutually,promising a route to their robust pre-determined assembly into devices andmechanical reinforcements. We propose from first-principles a commonmechanistic understanding of these two aspects pointing further to a genericchemical activation of carbon atoms due to substitution by nitrogen inexperimentally observed configurations. Wannier-function based orbital resolvedstudy of mechanisms suggests increase in C-N bond-orders in attempt to retain$\pi$-conjugation among carbon atoms, causing mechanical stress and loss ofcharge neutrality of nitrogen and carbon atoms, which remedially facilitatechemical activation of N coordinated C atoms, enhancing sharply with increasingcoordination to N and proximity to zigzag edges. Activated C atoms facilitatecovalent adsorption of radicals in general, diradicals like O$_2$ relevant toORR, and also other similarly activated C atoms leading to self-assembly ofgraphenic nano-structures, while remaining inert to ordinary graphenic C atoms.

Activation of Graphenic Carbon due to Substitutional Doping by Nitrogen: Mechanistic Understanding from First-principles