Exploring Spin Distribution and Electronic Properties in FeN4-Graphene Catalysts with Edge Terminations - Université de Montpellier Accéder directement au contenu
Article Dans Une Revue Molecules Année : 2024

Exploring Spin Distribution and Electronic Properties in FeN4-Graphene Catalysts with Edge Terminations

Résumé

Understanding the spin distribution in FeN4-doped graphene nanoribbons with zigzag and armchair terminations is crucial for tuning the electronic properties of graphene-supported non-platinum catalysts. Since the spin-polarized carbon and iron electronic states may act together to change the electronic properties of the doped graphene, we provide in this work a systematic evaluation using a periodic density-functional theory-based method of the variation of spin-moment distribution and electronic properties with the position and orientation of the FeN4 defects, and the edge terminations of the graphene nanoribbons. Antiferromagnetic and ferromagnetic spin ordering of the zigzag edges were considered. We reveal that the electronic structures in both zigzag and armchair geometries are very sensitive to the location of FeN4 defects, changing from semi-conducting (in-plane defect location) to half-metallic (at-edge defect location). The introduction of FeN4 defects at edge positions cancels the known dependence of the magnetic and electronic proper-ties of undoped graphene nanoribbons on their edge geometries. The implications of the reported results for catalysis are also discussed in view of the presented electronic and magnetic properties.

Domaines

Chimie
Fichier principal
Vignette du fichier
molecules-29-00479.pdf (4.84 Mo) Télécharger le fichier
Origine : Fichiers éditeurs autorisés sur une archive ouverte

Dates et versions

hal-04449023 , version 1 (11-03-2024)

Identifiants

Citer

Ismail Can Oguz, Frederic Jaouen, Tzonka Mineva. Exploring Spin Distribution and Electronic Properties in FeN4-Graphene Catalysts with Edge Terminations. Molecules, 2024, 29 (2), pp.479. ⟨10.3390/molecules29020479⟩. ⟨hal-04449023⟩
15 Consultations
5 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More