Semimetallicity of free-standing hydrogenated monolayer boron from 
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Tateishi, Ikuma; Cuong, Nguyen Thanh; Moura, Cleverson A. S.; Cameau, Mathis; Ishibiki, Ryota; Fujino, Asahi; Okada, Susumu; Yamamoto, Akiyasu; Araki, Mayuko; Ito, Suguru; Yamamoto, Susumu; Niibe, Masahito; Tokushima, Takashi; Weibel, Daniel Eduardo; Kondo, Takahiro; Ogata, Masao; Matsuda, Ichiro

doi:10.1103/physrevmaterials.3.024004

Cited by 41 publications

(63 citation statements)

References 45 publications

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“…However, it was reported that the hybrid exchange-correlation potentials such as HSE and B3LYP do not accurately describe electronic properties such as MgB 2 18 . Moreover, the present calculated result for the HB sheet using PBE functionals is consistent with that of a recent report 27 . Furthermore, we calculated the bilayer structures of the HB sheet since the AFM image indicated that the HB sheets existed had a multi-layered rather than a mono-layered nature.…”

Section: Resultssupporting

confidence: 92%

Photoinduced hydrogen release from hydrogen boride sheets

et al. 2019

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Hydrogen boride nanosheets (HB sheets) are facilely synthesized via ion-exchange treatment on magnesium diboride (MgB2) in an acetonitrile solution. Optical absorption and fluorescence spectra of HB sheets indicate that their bandgap energy is 2.8 eV. According to first-principles calculations, optical absorption seen at 2.8 eV is assigned to the electron transition between the σ-bonding states of B and H orbitals. In addition, density functional theory (DFT) calculations suggest the other allowed transition from the σ-bonding state of B and H orbitals to the antibonding state with the gap of 3.8 eV. Significant gaseous H2 release is found to occur only under photoirradiation, which causes the electron transition from the σ-bonding state to the antibonding state even under mild ambient conditions. The amount of H2 released from the irradiated HB sheets is estimated to be 8 wt%, indicating that the sheets have a high H2-storage capacity compared with previously reported metal H2-storage materials.

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Section: Resultssupporting

confidence: 92%

Photoinduced hydrogen release from hydrogen boride sheets

et al. 2019

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“…13 A recent analysis using soft X-ray absorption and emission spectroscopy at the B K-shell also supports this view and shows the semimetallicity of HB sheets. 14 HB sheets release their hydrogen content as H 2 molecules in a wide temperature range from 423 to 1473 K. 13 The hydrogen in HB has a character of protons (H + ) rather than that of hydrides (H – ), based on the B 1s core-level states, density functional theory calculations, and the Hammett acidity function ( H 0 , acid strength); the H 0 of HB sheets is below 1.5 and above 0.43. 13 From this viewpoint, we can regard HB sheets as proton-covered 2D boron sheets.…”

Section: Introductionmentioning

confidence: 99%

Hydrogenated Borophene Shows Catalytic Activity as Solid Acid

et al. 2019

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Hydrogen boride (HB) or hydrogenated borophene sheets are recently realized two-dimensional materials that are composed of only two light elements, boron and hydrogen. However, their catalytic activity has not been experimentally analyzed. Herein, we report the catalytic activity of HB sheets in ethanol reforming. HB sheets catalyze the conversion of ethanol to ethylene and water above 493 K with high selectivity, independent of the contact time, and with an apparent activation energy of 102.8 ± 5.5 kJ/mol. Hence, we identify that HB sheets act as solid-acid catalysts.

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“…The values of cohesive energy (E C ) of the HB sheets are listed in Table V. The energy is defined as borophane sheet [28,29] about 30-50 meV. These differences in energy values are comparable to the thermal energy k B T at room temperature, indicating the possible existence of the αand γ -HB sheets.…”

Section: Cohesive Energymentioning

confidence: 98%

“…Hydrogenation of the α-borophene layer results in the formation of (5-7)-α 1 -B 16 H 16 and (5-7)-α 2 -B 16 H 16 borophane (HB) sheets, in which the B-H-B bonds are the three-center two-electron bonds [24][25][26][27][28][29], as realized in the diborane (B 2 H 6 ) molecule. The layer structure is an assembly of the building blocks of B 2 H 2 that have even number of electrons, 2n(N B + N H ) = 12n.…”

Section: A (5-7)-α-borophanementioning

confidence: 99%

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Topological Dirac nodal loops in nonsymmorphic hydrogenated monolayer boron

et al. 2020

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The existence of a topological Dirac nodal loop is predicted for hydrogenated monolayer boron sheets with a nonsymmorphic symmetry. The three-center two-electron bonds in boron compounds restrict the electronic system to be insulating or semimetallic with a Dirac nodal loop. Two types of electronic structures are distinguished by the Z 2 topological index and confirmed by first-principles total-energy calculations. The topological taxonomy, developed in this research, can be applied to other two-dimensional materials and to seek novel Dirac fermions.

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Semimetallicity of free-standing hydrogenated monolayer boron from MgB2

Cited by 41 publications

References 45 publications

Photoinduced hydrogen release from hydrogen boride sheets

Photoinduced hydrogen release from hydrogen boride sheets

Hydrogenated Borophene Shows Catalytic Activity as Solid Acid

Topological Dirac nodal loops in nonsymmorphic hydrogenated monolayer boron

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