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DOE OSTI · 2575326

A Panoramic View of MXenes via an Atomic Coordination‐Based Design Strategy

Oyeniran, Noah [University of Alabama, Tuscaloosa, AL (United States)] (ORCID:0000000264518090)·Chowdhury, Oyshee [University of Alabama, Tuscaloosa, AL (United States)] (ORCID:0009000187011188)·Hu, Chongze [University of Alabama, Tuscaloosa, AL (United States)] (ORCID:0000000338811645)·Dumitrica, Traian [University of Minnesota Twin Cities, Minneapolis, MN (United States)] (ORCID:0000000163201625)·Ganesh, Panchapakesan [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)] (ORCID:0000000271702902)·Jakowski, Jacek [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000349063574)·Chen, Zhongfang [University of Puerto Rico, San Juan (Puerto Rico)] (ORCID:0000000214459184)·Unocic, Raymond R. [North Carolina State University, Raleigh, NC (United States)] (ORCID:0000000217778228)·Naguib, Michael [Tulane University, New Orleans, LA (United States)] (ORCID:0000000249529023)·Meunier, Vincent [Pennsylvania State University, University Park, PA (United States)] (ORCID:000000027013179X)·Gogotsi, Yury [Drexel University, Philadelphia, PA (United States)] (ORCID:0000000194234032)·Kent, Paul R. C. [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000155394017)·Sumpter, Bobby G. [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)] (ORCID:0000000163410355)·Huang, Jingsong [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)] (ORCID:0000000189932506)
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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, in this study, 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.

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Oyeniran, Noah [University of Alabama, Tuscaloosa, AL (United States)] (ORCID:0000000264518090), Chowdhury, Oyshee [University of Alabama, Tuscaloosa, AL (United States)] (ORCID:0009000187011188), Hu, Chongze [University of Alabama, Tuscaloosa, AL (United States)] (ORCID:0000000338811645), Dumitrica, Traian [University of Minnesota Twin Cities, Minneapolis, MN (United States)] (ORCID:0000000163201625), Ganesh, Panchapakesan [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)] (ORCID:0000000271702902), Jakowski, Jacek [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000349063574), Chen, Zhongfang [University of Puerto Rico, San Juan (Puerto Rico)] (ORCID:0000000214459184), Unocic, Raymond R. [North Carolina State University, Raleigh, NC (United States)] (ORCID:0000000217778228), Naguib, Michael [Tulane University, New Orleans, LA (United States)] (ORCID:0000000249529023), Meunier, Vincent [Pennsylvania State University, University Park, PA (United States)] (ORCID:000000027013179X), Gogotsi, Yury [Drexel University, Philadelphia, PA (United States)] (ORCID:0000000194234032), Kent, Paul R. C. [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000155394017), Sumpter, Bobby G. [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)] (ORCID:0000000163410355), Huang, Jingsong [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)] (ORCID:0000000189932506). 2025-08-08. A Panoramic View of MXenes via an Atomic Coordination‐Based Design Strategy. https://doi.org/10.1002/adfm.202508047

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