First-principles study for discovery of novel synthesizable 2D high-entropy transition metal carbides (MXenes)

Seong, Hyun Woo; Lee, Min Seok; Ryu, Ho Jin

doi:10.1039/d2ta09996a

Cited by 13 publications

(7 citation statements)

References 93 publications

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“…In recent years there has been progress in the synthesis of MAX phases with more than two metals. ,,− ,− These so-called high-entropy MAX phases, schematically illustrated in Figure i–l, are composed of three to five metals (M′ + M′′ + M′′′ + ...) forming multielement solid solutions across the M layers. Corresponding MXenes have been demonstrated for n = 1, − n = 2, n = 3, , and n = 4 . The multielemental high-entropy MAX and MXenes will enable pathways for tuning the phase composition and ultimately the materials properties.…”

Section: Max Phasesmain Precursor For Mxenesmentioning

confidence: 97%

“…The scenario of chemical exfoliation from a theoretical perspective was also used by Seong et al to predict synthesizable high-entropy MXenes (HE-MXenes) . They explicitly considered HE-MAX phases with Al or Si as the A element and combining either four or five of the transition metals Ti, V, Cr, Zr, Nb, Mo, Hf, and Ta.…”

Section: Computationally Driven Mxene Developmentmentioning

confidence: 99%

“…However, no competing processes during the etching were considered, which would be needed to judge whether all of the M elements are expected to endure the etching. Nevertheless, based on the computational predictions, two novel HE-MXenes were synthesized …”

Section: Computationally Driven Mxene Developmentmentioning

confidence: 99%

Section: Computationally Driven Mxene Developmentmentioning

confidence: 99%

“…Furthermore, inspired by the concept of high-entropy alloys (HEAs), originally developed for selected oxides and carbides, the designs of the HE MAX phases and the corresponding HE MXenes have also been explored, as schematically shown in Figure i–l. MXenes with four or more transition metals are generally classified as HE MXenes, and 7 HE MXenes have been reported to date. ,,, It has been found that the mechanical strain within the (Ti 1/5 V 1/5 Zr 1/5 Nb 1/5 Ta 1/5 ) 2 CT x MXene can promote uniform growth of lithium without dendrite formation . Furthermore, (Ti 1.1 V 0.7 Cr x Nb 1.0 Ta 0.6 ) 4 C 3 T x HE MXene based electrodes show high potential as electrode materials in supercapacitors (490 F/g at 2 mV/s) .…”

Section: Mxenes Synthesized To Datementioning

confidence: 99%

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Atomic Scale Design of MXenes and Their Parent Materials─From Theoretical and Experimental Perspectives

Zhou,

Dahlqvist,

Björk

et al. 2023

Chem. Rev.

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More than a decade after the discovery of MXene, there has been a remarkable increase in research on synthesis, characterization, and applications of this growing family of two-dimensional (2D) carbides and nitrides. Today, these materials include one, two, or more transition metals arranged in chemically ordered or disordered structures of three, five, seven, or nine atomic layers, with a surface chemistry characterized by surface terminations. By combining M, X, and various surface terminations, it appears that a virtually endless number of MXenes is possible. However, for the design and discovery of structures and compositions beyond current MXenes, one needs suitable (stable) precursors, an assessment of viable pathways for 3D to 2D conversion, and utilization or development of corresponding synthesis techniques. Here, we present a critical and forward-looking review of the field of atomic scale design and synthesis of MXenes and their parent materials. We discuss theoretical methods for predicting MXene precursors and for assessing whether they are chemically exfoliable. We also summarize current experimental methods for realizing the predicted materials, listing all verified MXenes to date, and outline research directions that will improve the fundamental understanding of MXene processing, enabling atomic scale design of future 2D materials, for emerging technologies.

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Section: Max Phasesmain Precursor For Mxenesmentioning

confidence: 97%

Section: Computationally Driven Mxene Developmentmentioning

confidence: 99%

Section: Computationally Driven Mxene Developmentmentioning

confidence: 99%

Section: Computationally Driven Mxene Developmentmentioning

confidence: 99%

Section: Mxenes Synthesized To Datementioning

confidence: 99%

See 3 more Smart Citations

Atomic Scale Design of MXenes and Their Parent Materials─From Theoretical and Experimental Perspectives

Zhou,

Dahlqvist,

Björk

et al. 2023

Chem. Rev.

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High Entropy Ceramics for Electromagnetic Functional Materials

Li,

Zhang,

Jiang

et al. 2024

Adv Funct Materials

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Microwave absorbing materials play an increasingly important role in modern electronic warfare technology for enhancing electromagnetic compatibility and suppressing electromagnetic interference. High‐entropy ceramics (HECs) possess extraordinary physical and chemical properties, and more importantly, the high tunability of multi‐component HECs has brought new opportunities to microwave absorbing materials. Rich crystallographic distortions and multi‐component occupancies enable HECs to have highly efficient microwave absorption properties, excellent mechanical properties, and thermal stability. Therefore, the structural advantages of HECs are integrated from comprehensive perspectives, emphasizing on the role of dielectric and magnetic properties in the absorption phenomenon. Strategies are proposed to improve the microwave absorption capacity of HECs, including composition optimization, microstructure engineering, and post‐treatment technology. Finally, the problems and obstacles associated with high‐entropy materials (HEMs) research are discussed. The innovative design concepts of high‐entropy microwave absorbing ceramics are highlighted.

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Functional MXenes: Progress and Perspectives on Synthetic Strategies and Structure–Property Interplay for Next‐Generation Technologies

Meng,

Xu,

et al. 2023

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MXenes are a class of 2D materials that include layered transition metal carbides, nitrides, and carbonitrides. Since their inception in 2011, they have garnered significant attention due to their diverse compositions, unique structures, and extraordinary properties, such as high specific surface areas and excellent electrical conductivity. This versatility has opened up immense potential in various fields, catalyzing a surge in MXene research and leading to note worthy advancements. This review offers an in‐depth overview of the evolution of MXenes over the past 5 years, with an emphasis on synthetic strategies, structure‐property relationships, and technological prospects. A classification scheme for MXene structures based on entropy is presented and an updated summary of the elemental constituents of the MXene family is provided, as documented in recent literature. Delving into the microscopic structure and synthesis routes, the intricate structure‐property relationships are explored at the nano/micro level that dictate the macroscopic applications of MXenes. Through an extensive review of the latest representative works, the utilization of MXenes in energy, environmental, electronic, and biomedical fields is showcased, offering a glimpse into the current technological bottlenecks, such asstability, scalability, and device integration. Moreover, potential pathways for advancing MXenes toward next‐generation technologies are highlighted.

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First-principles study for discovery of novel synthesizable 2D high-entropy transition metal carbides (MXenes)

Abstract: MXenes have been studied as promising 2D materials for various applications such as semiconductors, energy storage, supercapacitors, electromagnetic shielding, sensors, batteries, and adsorbents. In particular, 2D high-entropy MXenes are expected...

Cited by 13 publications

References 93 publications

Atomic Scale Design of MXenes and Their Parent Materials─From Theoretical and Experimental Perspectives

Atomic Scale Design of MXenes and Their Parent Materials─From Theoretical and Experimental Perspectives

High Entropy Ceramics for Electromagnetic Functional Materials

Functional MXenes: Progress and Perspectives on Synthetic Strategies and Structure–Property Interplay for Next‐Generation Technologies

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