Influence of graphene on the electronic and magnetic properties of an iron(III) porphyrin chloride complex

  • Although iron-based catalysts are regarded as a promising alternative to precious metal catalysts, their precise electronic structures during catalysis still pose challenges for computational descriptions. A particularly urgent question is the influence of the environment on the electronic structure, and how to describe this properly with computational methods. Here, we study an iron porphyrin chloride complex adsorbed on a graphene sheet using density functional theory calculations to detail how much the electronic structure is influenced by the presence of a graphene layer. Our results indicate that weak interactions due to van der Waals forces dominate between the porphyrin complex and graphene, and only a small amount of charge is transferred between the two entities. Furthermore, the interplay of the ligand field environment, strong p − d hybridization, and correlation effects within the complex are strongly involved in determining the spin state of the iron ion. By bridging molecular chemistry and solid state physics, this study provides first steps towards a joint analysis of the properties of iron-based catalysts from first principles.

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Author:Young-Joon SongORCiD, Charlotte GallenkampORCiDGND, Genís LleopartORCiD, Vera KrewaldORCiDGND, Roser ValentíORCiDGND
URN:urn:nbn:de:hebis:30:3-824281
URL:https://arxiv.org/abs/2402.03544v1
DOI:https://doi.org/10.48550/arXiv.2402.03544
ArXiv Id:http://arxiv.org/abs/2402.03544v1
Parent Title (English):arXiv
Publisher:arXiv
Document Type:Preprint
Language:English
Date of Publication (online):2024/02/05
Date of first Publication:2024/02/05
Publishing Institution:Universitätsbibliothek Johann Christian Senckenberg
Release Date:2024/02/20
Issue:2402.03544 Version 1
Edition:Version 1
Page Number:5
HeBIS-PPN:51615463X
Institutes:Physik / Physik
Dewey Decimal Classification:5 Naturwissenschaften und Mathematik / 53 Physik / 530 Physik
5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften
Sammlungen:Universitätspublikationen
Licence (German):License LogoCreative Commons - CC BY-NC-ND - Namensnennung - Nicht kommerziell - Keine Bearbeitungen 4.0 International