Computationally Guided Synthesis of MXenes by Dry Selective Extraction.
CALPHAD
MXenes
dry selective extraction
first-principles calculations
halogen etching
Journal
Advanced materials (Deerfield Beach, Fla.)
ISSN: 1521-4095
Titre abrégé: Adv Mater
Pays: Germany
ID NLM: 9885358
Informations de publication
Date de publication:
Nov 2023
Nov 2023
Historique:
revised:
07
08
2023
received:
31
05
2023
medline:
17
8
2023
pubmed:
17
8
2023
entrez:
17
8
2023
Statut:
ppublish
Résumé
MXenes are a rapidly growing family of 2D transition metal carbides and nitrides that are promising for various applications, including energy storage and conversion, electronics, and healthcare. Hydrofluoric-acid-based etchants are typically used for large-scale and high-throughput synthesis of MXenes, which also leads to a mixture of surface terminations that impede MXene properties. Herein, a computational thermodynamic model with experimental validation is presented to explore the feasibility of fluorine-free synthesis of MXenes with uniform surface terminations by dry selective extraction (DSE) from precursor MAX phases using iodine vapors. A range of MXenes and respective precursor compositions are systematically screened using first-principles calculations to find candidates with high phase stability and low etching energy. A thermodynamic model based on the "CALculation of PHAse Diagrams" (CALPHAD) approach is further demonstrated, using Ti
Identifiants
pubmed: 37587765
doi: 10.1002/adma.202305200
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
e2305200Subventions
Organisme : European Union through the Marie Skłodowska-Curie Actions Postdoctoral Fellowship
ID : 101063432
Organisme : U.S. Department of Education Graduate Assistance in Areas of National Need (GAANN) fellowship
Organisme : National Science Foundation
ID : DGE-1646737
Organisme : National Science Foundation
ID : DMR-2334411
Organisme : National Science Foundation
ID : 2138259
Organisme : National Science Foundation
ID : 2138286
Organisme : National Science Foundation
ID : 2138307
Organisme : National Science Foundation
ID : 2137603
Organisme : National Science Foundation
ID : 2138296
Organisme : Drexel University
Organisme : Murata Manufacturing Co.
Organisme : European Union through MESC+ Erasmus Mundus program
Informations de copyright
© 2023 Wiley-VCH GmbH.
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