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Adsorption and Activation of CO(2) on Nitride MXenes: Composition, Temperature, and Pressure effects

The interaction of CO(2) with nitride MXenes of different thickness is investigated using periodic density functional theory‐based calculations and kinetic simulations carried out in the framework of transition state theory, the ultimate goal being predicting their possible use in Carbon Capture and...

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Detalles Bibliográficos
Autores principales:	Jurado, Anabel, Ibarra, Kevin, Morales‐García, Ángel, Viñes, Francesc, Illas, Francesc
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	John Wiley and Sons Inc. 2021
Materias:	Articles
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9291834/ https://www.ncbi.nlm.nih.gov/pubmed/34558173 http://dx.doi.org/10.1002/cphc.202100600

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