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/

Zendy Plus

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

Zendy Tools

Zendy Open

Carbon(C) doped hexagonal boron nitride(hBN) has been experimentally reportedin recent years to be a possible catalytic host to oxygen reductionreaction(ORR), as well as a possible ferromagnet at room temperature.Substitution by C in hBN has been also reported to form islands of graphene. Inthis work, we explore from first principles, the connection between thesedifferent aspects of C doped hBN. We find formation of graphene islandscovering unequal number of B and N sites in hBN to be energetically plausible.They possess a net non-zero magnetic moment and are also found to besubstantially more chemically active than their non-magnetic counterpartscovering equal number of B and N sites. On-site Coulomb repulsion betweenelectrons, known to be responsible for magnetism in bipartite lattices likegraphene and hBN, is also found to play a central role in chemical activationof not only the C atoms at the zigzag interface of magnetic graphene islandsand hBN, but also of boron(B) sites in the immediate hBN neighborhood. However,such activated B or C due to substitution at B site, which is energeticallymore favorable than at N site, has been reported to be unfavorable for ORR.Advantageously, we find that the activation of C at B sites moderatessystematically with increasing size of graphene islands, paving the way forabundance of efficient catalytic sites at the edges of magnetic grapheneislands covering more B sites than N sites. Accordingly, as an alternate toprecious metals for electrodes, we propose a class of graphene-hBN hybrids withlattices of magnetic graphene islands embedded in hBN, which can be metallic.

A synergistic view of magnetism, chemical activation, and ORR as well as OER catalysis of carbon doped hexagonal boron nitride from first-principles