Pyridinic-N Coordination Effect on the Adsorption and Activation of CO2 by Single Vacancy Iron-Doped Graphene

Hugo Cabrera-Tinoco, Luis Borja-Castro, Renato Valencia-Bedregal, Adela Perez-Carreño, Aldo Lalupu-García, Ismael Veliz-Quiñones, Angel Guillermo Bustamante Dominguez, Crispin H.W. Barnes, Luis De Los Santos Valladares

Producción científica: Artículo CientíficoArtículo originalrevisión exhaustiva


Graphene doped with different transition metals has been recently proposed to adsorb CO2 and help reduce the greenhouse effect. Iron-doped graphene is one of the most promising candidates for this task, but there is still a lack of full understanding of the adsorption mechanism. In this work, we analyze the electronic structure, geometry, and charge redistribution during adsorption of CO2 molecules by single vacancy iron-doped graphene by DFT calculations using the general gradient approximation of Perdew, Burke, and Ernzernhof functional (PBE) and the van der Waals density functional (vdW). To understand the impact of the pyridinic-N coordination of the iron atom, we gradually replaced the neighboring carbon atoms by nitrogen atoms. The analysis indicates that chemisorption and physisorption occur when the molecule is adsorbed in the side-on and end-on orientation, respectively. Adsorption is stronger when pyridinic-N coordination increases, and the vdW functional describes the chemical interactions and adsorption energy differently in relation to PBE without significant structural changes. The development of the chemical interactions with the change of coordination in the system is further investigated in this work with crystal overlap Hamilton population (COHP) analysis.

Idioma originalInglés estadounidense
Páginas (desde-hasta)6703-6717
EstadoIndizado - 2 abr. 2024

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© 2024 The Authors. Published by American Chemical Society.


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