Cabrera-Tinoco, H;
Borja-Castro, L;
Valencia-Bedregal, R;
Perez-Carreño, A;
Aguiar, J Albino;
Moreno, NO;
Holmes, SN;
... De Los Santos Valladares, L; + view all
(2024)
Comparison of structural, electronic and magnetic properties in nickel-doped graphene containing different pyridinic-N coordination.
Materials Today Communications
, Article 110104. 10.1016/j.mtcomm.2024.110104.
(In press).
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Abstract
Recently, single-atom catalysts (SAC) have shown to be an alternative to enable chemical reactions related to the generation of renewable energy and to control environmental pollution. These SACs can be synthesized by modifying the structure of a substrate such as graphene through doping with single transition metal atoms. One of the possible ways to improve its catalytic properties is to modify the coordination of the metal atom with pyridinic-N sites. Thus, understanding the properties of the material when the coordination is modified is crucial for potential applications. In the present work, the electronic, structural and magnetic properties of a graphene sheet doped with a nickel atom were studied by computational simulation using DFT. These properties were inspected by changing the coordination of the nickel atom with pyridinic-N sites. A eV gap is found when graphene is doped with the nickel atom and it is maintained with the modification of the coordination, except for the substrate with three nitrogen atoms. A change in the chemical nature of the bond between the Ni atom and its neighbours from a pi to a sigma type is also revealed.
| Type: | Article |
|---|---|
| Title: | Comparison of structural, electronic and magnetic properties in nickel-doped graphene containing different pyridinic-N coordination |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1016/j.mtcomm.2024.110104 |
| Publisher version: | http://dx.doi.org/10.1016/j.mtcomm.2024.110104 |
| Language: | English |
| Additional information: | © 2024 Published by Elsevier Ltd. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/) |
| Keywords: | Graphene-based support, Density functional theory, Ni-doped crystal orbital Hamilton population, Pyridinic-N |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Electronic and Electrical Eng |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10195841 |
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