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First-principles analysis of aluminium interaction with nitrogen-doped graphene nanoribbons: From adatom bonding to various
Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia..
Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia.;Univ Antwerp, Dept Phys, Groenenborgerlaan 171, B-2020 Antwerp, Belgium..
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0001-6417-5844
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia..ORCID iD: 0000-0002-1000-9784
2022 (English)In: Materials Today Communications, ISSN 2352-4928, Vol. 31, article id 103388Article in journal (Refereed) Published
Abstract [en]

Enhancing aluminium interaction with graphene-based materials is of crucial importance for the development of Al-storage materials and novel functional materials via atomically precise doping. Here, DFT calculations are employed to investigate Al interactions with non-doped and N-doped graphene nanoribbons (GNRs) and address the impact of the edge sites and N-containing defects on the material's reactivity towards Al. The presence of edges does not influence the energetics of Al adsorption significantly (compared to pristine graphene sheet). On the other hand, N-doping of graphene nanoribbons is found to affect the adsorption energy of Al to an extent that strongly depends on the type of N-containing defect. The introduction of edge-NO group and doping with in -plane pyridinic N result in Al adsorption nearly twice as strong as on pristine graphene. Moreover, double n-type doping via N and Al significantly alters the electronic structure of Al,N-containing GNRs. Our results suggest that selectively doped GNRs with pyridinic N can have enhanced Al-storage capacity and could be potentially used for selective Al electrosorption and removal. On the other hand, Al,N-containing GNRs with pyridinic N could also be used in resistive sensors for mechanical deformation. Namely, strain along the longitudinal axis of these dual doped GNRs does not affect the binding of Al but tunes the bandgap and causes more than 700-fold change in the conductivity. Thus, careful defect engineering and selective doping of GNRs with N (and Al) could lead to novel multifunctional materials with exceptional properties. [GRAPHICS]

Place, publisher, year, edition, pages
Elsevier BV , 2022. Vol. 31, article id 103388
Keywords [en]
Graphene, Nanoribbons, Aluminium, Adsorption, DFT, Metal-ion battery
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-315833DOI: 10.1016/j.mtcomm.2022.103388ISI: 000820987400002Scopus ID: 2-s2.0-85127560615OAI: oai:DiVA.org:kth-315833DiVA, id: diva2:1684136
Note

QC 20220721

Available from: 2022-07-21 Created: 2022-07-21 Last updated: 2022-07-21Bibliographically approved

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Skorodumova, NataliaPašti, Igor

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