Interaction of water with nitrogen-doped graphene

DOI

We have studied the interaction of water and graphene doped with nitrogen in different configurations, namely, graphitic and pyridinic nitrogen, by means of the van der Waals density functional. We found that the local nitrogen configuration plays a key role in determining the stable water configuration, while the dispersion force is responsible for the water adsorption. With the graphitic nitrogen, water prefers to orient with its oxygen toward the surface, whereas for the pyridinic nitrogen it prefers to orient with its hydrogens toward the surface, because nitrogen is positively and negatively charged for the former and the latter, respectively. Our results have great implications for the modeling of the interface between water and nitrogen-doped graphitic systems.

Identifier
DOI https://doi.org/10.24435/materialscloud:6b-bc
Related Identifier https://doi.org/10.1103/PhysRevB.105.075416
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:jm-pz
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:1263
Provenance
Creator Fitri Ainul Abidin, Azim; Hamada, Ikutaro
Publisher Materials Cloud
Contributor Hamada, Ikutaro
Publication Year 2022
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format text/plain; application/gzip; text/markdown
Discipline Materials Science and Engineering