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
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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.
Journal ArticleDOI
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
Ternary Borides Cr2AlB2, Cr3AlB4, and Cr4AlB6: The First Members of the Series (CrB2)nCrAl with n = 1, 2, 3 and a Unifying Concept for Ternary Borides as MAB-Phases.
Martin Ade,Harald Hillebrecht +1 more
TL;DR: The pronounced two-dimensionality and the mixture of strong covalent and metallic interactions make MAB-phases to promising candidates for interesting material properties.
Journal ArticleDOI
Rediscovering the Crystal Chemistry of Borides.
TL;DR: The aim of this review is to reintroduce to the scientific community the developments in boride crystal chemistry over the past 60 years, and tie structures to material properties, and furthermore, elaborate on convenient synthetic routes toward preparing borides.
Journal ArticleDOI
First‐Principles Determination of Multicomponent Hydride Phase Diagrams: Application to the Li‐Mg‐N‐H System
Journal ArticleDOI
New two-dimensional transition metal borides for Li ion batteries and electrocatalysis
Zhonglu Guo,Jian Zhou,Zhimei Sun +2 more
TL;DR: In this paper, a new family of 2D transition metal borides (labeled as MBenes) that can be produced by selectively etching the A layer from a family of layered transition metal Borides was presented.
Journal ArticleDOI
Experimental and theoretical characterization of ordered MAX phases Mo2TiAlC2 and Mo2Ti2AlC3
Babak Anasori,Martin Dahlqvist,Joseph Halim,Joseph Halim,Eun Ju Moon,Jun Lu,Brian C. Hosler,El’ad N. Caspi,Steven J. May,Lars Hultman,Per Eklund,Johanna Rosen,Michel W. Barsoum +12 more
TL;DR: In this article, the phase stabilities and crystal structures of two newly discovered ordered, quaternary MAX phases were reported by mixing and heating different elemental powder mixtures of mMo:(3m)Ti:1.1Al:2C with 1.5
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