Novel MAB phases and insights into their exfoliation into 2D MBenes.
Mohammad Khazaei,Junjie Wang,Mehdi Estili,Ahmad Ranjbar,Shigeru Suehara,Masao Arai,Keivan Esfarjani,Seiji Yunoki +7 more
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In this paper, the dynamic stability of many Al-containing MAB phases, based on a set of phonon calculations, have been analyzed and it was shown that the B-B and then M-B bonds are stiffer than the M-Al and Al−B bonds.Abstract:
Considering the recent breakthroughs in the synthesis of novel two-dimensional (2D) materials from layered bulk structures, ternary layered transition metal borides, known as MAB phases, have come under scrutiny as a means of obtaining novel 2D transition metal borides, the so-called MBenes. Here, based on a set of phonon calculations, we show the dynamic stability of many Al-containing MAB phases, MAlB (M = Ti, Hf, V, Nb, Ta, Cr, Mo, W, Mn, Tc), M2AlB2 (Sc, Ti, Zr, Hf, V, Cr, Mo, W, Mn, Tc, Fe, Rh, Ni), M3Al2B2 (M = Sc, T, Zr, Hf, Cr, Mn, Tc, Fe, Ru, Ni), M3AlB4 (M = Sc, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W, Mn, Fe), and M4AlB6 (M = Sc, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo). By comparing the formation energies of these MAB phases with those of their available competing binary M–B and M–Al, and ternary M–Al–B phases, we find that some of the Sc-, Ti-, V-, Cr-, Mo-, W-, Mn-, Tc-, and Fe-based MAB phases could be favorably synthesized under appropriate experimental conditions. In addition, by examining the strengths of various bonds in MAB phases via crystal orbital Hamilton population and spring constant calculations, we find that the B–B and then M–B bonds are stiffer than the M–Al and Al–B bonds. The different strengths between these bonds imply the etching possibility of Al atoms from MAB phases, consequently forming various 2D MB, M2B3, and M3B4 MBenes. Furthermore, we employ the nudged elastic band method to investigate the possibility of the structural phase transformation of the 2D MB MBenes into graphene-like boron sheets sandwiched between transition metals and find that the energy barrier of the transformation is less than 0.4 eV per atom.read more
Citations
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The world of two-dimensional carbides and nitrides (MXenes)
TL;DR: A forward-looking review of the field of 2D carbides and nitrides can be found in this article, where the challenges to be addressed and research directions that will deepen the fundamental understanding of the properties of MXenes and enable their hybridization with other 2D materials in various emerging technologies are discussed.
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Establishing a Theoretical Landscape for Identifying Basal Plane Active 2D Metal Borides (MBenes) toward Nitrogen Electroreduction
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Computational Prediction of Boron-Based MAX Phases and MXene Derivatives
Nanxi Miao,Junjie Wang,Junjie Wang,Yutong Gong,Jiazhen Wu,Haiyang Niu,Shiyao Wang,Kun Li,Artem R. Oganov,Artem R. Oganov,Tomofumi Tada,Tomofumi Tada,Hideo Hosono +12 more
TL;DR: In this article, the MAX phases have been extended to include carbides and/or nitrides, and the MAX phase has been used for the first time to include p-block elements.
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Intermetallic borides: structures, synthesis and applications in electrocatalysis
Hui Chen,Xiaoxin Zou +1 more
TL;DR: In this paper, the structural features of intermetallic borides, with emphasis on the covalent linkage patterns of boron atoms in them, and the research methods for understanding their electronic structures, are summarized.
Journal ArticleDOI
Boridene: Two-dimensional Mo4/3B2-x with ordered metal vacancies obtained by chemical exfoliation
Jie Zhou,Justinas Palisaitis,Joseph Halim,Martin Dahlqvist,Quanzheng Tao,Ingemar Persson,Lars Hultman,Per Persson,Johanna Rosen +8 more
TL;DR: In this paper, the experimental realization of boridene in the form of single-layer 2D molybdenum boride sheets with ordered metal vacancies was reported.
References
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Journal ArticleDOI
MBene (MnB): a new type of 2D metallic ferromagnet with high Curie temperature
TL;DR: It is shown that after functionalization with the -F and -OH groups, the ferromagnetic ground state of 2D MnB is well preserved and the Curie temperature is increased to 405 and 600 K, respectively, providing a novel and feasible strategy to tailor the TC of2D magnetic materials.
Journal ArticleDOI
High-Throughput Computational Screening of New Li-Ion Battery Anode Materials
TL;DR: In this paper, the authors use density functional theory (DFT) in conjunction with grand canonical linear programming (GCLP), a powerful automated tool for analyzing ground state thermodynamics, to exhaustively enumerate the 515 thermodynamically stable ternary conversion reactions of transition metal silicides, stannides and phosphides.
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Insights into exfoliation possibility of MAX phases to MXenes.
Mohammad Khazaei,Ahmad Ranjbar,Keivan Esfarjani,Dimitri Bogdanovski,Richard Dronskowski,Seiji Yunoki +5 more
TL;DR: In this article, the authors performed extensive electronic structure and phonon calculations, and determined the force constants, bond strengths, and static exfoliation energies of MAX phases to MXenes for 82 different experimentally synthesized crystalline MAX phases.
Journal ArticleDOI
Functional MXene Materials: Progress of Their Applications.
TL;DR: This review supplies a relatively comprehensive summary of various applications of MXenes over the past few years including battery electrodes, energy storage materials, sensors, and catalysts.
Journal ArticleDOI
Topochemical Deintercalation of Al from MoAlB: Stepwise Etching Pathway, Layered Intergrowth Structures, and Two-Dimensional MBene
TL;DR: It is shown that topochemical deintercalation of Al from MoAlB single crystals occurs in a stepwise manner to produce several metastable Mo-Al-B intergrowth phases and a two-dimensional MoB (MBene) monolayer, which is a boride analogue to graphene-like MXene carbides and nitrides.
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