Journal article
A Panoramic View of MXenes via an Atomic Coordination‐Based Design Strategy
Advanced functional materials, v 35
08 Aug 2025
Abstract
Two‐dimensional (2D) transition metal carbides and nitrides, known as MXenes, possess unique physical and chemical properties, enabling diverse applications in fields ranging from energy storage to communication, catalysis, sensing, healthcare, and beyond. Despite extensive research and notable advancements, a fundamental understanding of MXenes’ phase diversity and its connection to their hierarchical precursors, including the intermediate MAX phases and the ancestral bulk phases, remains limited. Here, it is hypothesized that the atomic coordination environments adopted by transition metal and nonmetallic atoms in their three‐dimensional (3D) bulk precursors may persist in 2D MXenes to govern their phase diversity. Using high‐throughput modeling based on first‐principles density functional theory, a wide range of MXene phases is unveiled and comprehensively evaluate their relative stabilities across a large chemical space. The key to the approach lies in considering various atomic coordination environments drawn from four types of ancestral bulk phases. Through this comprehensive structural library of MXenes, general guiding principles are uncovered, such as a close alignment between the phase stability of MXenes and that of their 3D precursors. These findings introduce a new design strategy in which the atomic coordination environments in bulk phases can serve as reliable predictors for accessing the diverse structural landscape of MXenes.
Metrics
2 Record Views
Details
- Title
- A Panoramic View of MXenes via an Atomic Coordination‐Based Design Strategy
- Creators
- Noah Oyeniran - University of AlabamaOyshee Chowdhury - University of AlabamaChongze Hu - University of AlabamaTraian Dumitrica - University of MinnesotaPanchapakesan Ganesh - Oak Ridge National LaboratoryJacek Jakowski - Oak Ridge National LaboratoryZhongfang Chen - University of Puerto Rico at Río PiedrasRaymond R. Unocic - North Carolina State UniversityMichael Naguib - Tulane UniversityVincent Meunier - Pennsylvania State UniversityYury Gogotsi - Drexel UniversityPaul R. C. Kent - Oak Ridge National LaboratoryBobby G. Sumpter - Oak Ridge National LaboratoryJingsong Huang - Oak Ridge National Laboratory
- Publication Details
- Advanced functional materials, v 35
- Publisher
- Wiley
- Number of pages
- 12
- Grant note
- US DOE: DE-SC0025431 U.S. Department of Energy, Office of Science, Basic Energy SciencesU.S. DOE Office of Science User FacilityDOE Office of Science User Facility: BES-ERCAP0031213 Office of Science of the U.S. Department of Energy: DE-AC05-00OR22750 Office of Science of the U.S. DOE
This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award No. DE-SC0025431. Some of the work was performed at the Center for Nanophase Materials Sciences, a U.S. DOE Office of Science User Facility. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 using National Energy Research Scientific Computing Center (NERSC) award BES-ERCAP0031213 and the resources of the Compute and Data Environment for Science (CADES) at ORNL supported by the Office of Science of the U.S. DOE under contract No. DE-AC05-00OR22750.
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:001546140100001
- Scopus ID
- 2-s2.0-105012752438
- Other Identifier
- 991022080095404721
InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Chemistry, Multidisciplinary
- Chemistry, Physical
- Materials Science, Multidisciplinary
- Nanoscience & Nanotechnology
- Physics, Applied
- Physics, Condensed Matter