resumo
MXenes are a versatile family of 2D inorganic materials with applications in energy storage, shielding, sensing, and catalysis. This review highlights computational studies using density functional theory and machine-learning approaches to explore their structure (stacking, functionalization, doping), properties (electronic, mechanical, magnetic), and application potential. Key advances and challenges are critically examined, offering insights into applying computational research to transition these materials from the lab to practical use.
palavras-chave
GENERALIZED-GRADIENT-APPROXIMATION; DENSITY-FUNCTIONAL APPROXIMATIONS; HYDROGEN EVOLUTION REACTION; TRANSITION-METAL CARBIDES; MAGNETIC-PROPERTIES; CATALYTIC-ACTIVITY; AMMONIA-SYNTHESIS; SURFACE-STRUCTURE; OXYGEN REDUCTION; CO2 REDUCTION
categoria
Science & Technology - Other Topics; Materials Science; Physics
autores
Gouveia, JD; Galvao, TLP; Nassar, KI; Gomes, JRB
nossos autores
José Daniel Lago da Silva Neves Gouveia
Investigador Auxiliar
José R. B. Gomes
Investigador Principal
Kais Iben Nassar
Bolseiro de pós-Doutoramento
Tiago Luís Pereira Galvão
Professor AuxiliarProjectos
CICECO - Aveiro Institute of Materials (UIDB/50011/2020)
CICECO - Aveiro Institute of Materials (UIDP/50011/2020)
Associated Laboratory CICECO-Aveiro Institute of Materials (LA/P/0006/2020)
MXenes catalysts for the water gas shift reaction (ForTheShift)
agradecimentos
This work was developed within the scope of the projects CICECO-Aveiro Institute of Materials, UIDB/50011/2020 (DOI 10.54499/UIDB/50011/2020), UIDP/50011/2020 (DOI 10.54499/UIDP/50011/2020) and LA/P/0006/2020 (DOI 10.54499/LA/P/0006/2020), and ForTheShift, with ref. 2022.02949.PTDC (DOI 10.54499/2022.02949.PTDC), financed by national funds through the FCT/MEC (PIDDAC). TLPG and JDG thank the Portuguese Foundation for Science and Technology (FCT) for the grants with Refs. 2022.08205.CEECIND and 2023.06511.CEECIND, respectively, in the scope of the Individual Call to Scientific Employment Stimulus-5th and 6th Editions.