Borophene with Large Holes

Wang, Yong; Park, Yunjae; Qiu, Lu; Mitchell, Izaac; Ding, Feng

doi:10.1021/acs.jpclett.0c01359

Cited by 31 publications

(41 citation statements)

References 44 publications

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“…This nearly direct pathway to nucleation from single and double ring aromatics is consistent with the observation of higher concentrations of particulates than of three‐ring and larger PAHs in flames [18] . Several theoretical studies have investigated the possibility of these radical–radical chain reactions, finding in some cases high radical+H yields at high temperatures [14b–d, 19] though not for all radical–radical recombinations [14a,d] …”

Section: Methodssupporting

confidence: 82%

Experimental Observation of Hydrocarbon Growth by Resonance‐Stabilized Radical–Radical Chain Reaction

et al. 2021

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Rapid molecular‐weight growth of hydrocarbons occurs in flames, in industrial synthesis, and potentially in cold astrochemical environments. A variety of high‐ and low‐temperature chemical mechanisms have been proposed and confirmed, but more facile pathways may be needed to explain observations. We provide laboratory confirmation in a controlled pyrolysis environment of a recently proposed mechanism, radical–radical chain reactions of resonance‐stabilized species. The recombination reaction of phenyl (c‐C6H5) and benzyl (c‐C6H5CH2) radicals produces both diphenylmethane and diphenylmethyl radicals, the concentration of the latter increasing with rising temperature. A second phenyl addition to the product radical forms both triphenylmethane and triphenylmethyl radicals, confirming the propagation of radical–radical chain reactions under the experimental conditions of high temperature (1100–1600 K) and low pressure (ca. 3 kPa). Similar chain reactions may contribute to particle growth in flames, the interstellar medium, and industrial reactors.

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Section: Methodssupporting

confidence: 82%

Experimental Observation of Hydrocarbon Growth by Resonance‐Stabilized Radical–Radical Chain Reaction

et al. 2021

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“…The high affinity of 2D B 2 O to metal-decorating atoms, with its high stability hints at the suitability of this material for H 2 storage applications. Similar to other 2D boron-based structures, such as borophene, 2D boron oxides can form different structural polymorphs. ,, Honeycomb B 2 O has lower formation energy compared to other 2D allotropes such as B 4 O, B 5 O, B 6 O, B 7 O, and B 8 O indicating its stability. , Other 2D polymorphs of boron oxide such as the recently reported B 2 O 3 may also be suitable for H 2 storage applications, however, the study of these materials is beyond the scope of this work.…”

Section: Introductionmentioning

confidence: 89%

“… 35 The high affinity of 2D B 2 O to metal-decorating atoms, with its high stability hints at the suitability of this material for H 2 storage applications. Similar to other 2D boron-based structures, such as borophene, 36 2D boron oxides can form different structural polymorphs. 33 , 34 , 37 Honeycomb B 2 O has lower formation energy compared to other 2D allotropes such as B 4 O, B 5 O, B 6 O, B 7 O, and B 8 O indicating its stability.…”

Section: Introductionmentioning

confidence: 95%

Reversible Hydrogen Storage in Metal-Decorated Honeycomb Borophene Oxide

Habibi

Vlugt

Dey

et al. 2021

ACS Appl. Mater. Interfaces

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Two-dimensional (2D) boron-based materials are receiving much attention as H 2 storage media due to the low atomic mass of boron and the stability of decorating alkali metals on the surface, which enhance interactions with H 2 . This work investigates the suitability of Li, Na, and K decorations on 2D honeycomb borophene oxide (B 2 O) for H 2 storage, using dispersion corrected density functional theory (DFT-D2). A high theoretical gravimetric density of 8.3 wt % H 2 is achieved for the Li-decorated B 2 O structure. At saturation, each Li binds to two H 2 with an average binding energy of −0.24 eV/H 2 . Born–Oppenheimer molecular dynamics simulations at temperatures of 100, 300, and 500 K demonstrate the stability of the Li-decorated structure and the H 2 desorption behavior at different temperatures. Our findings indicate that Li-decorated 2D B 2 O is a promising material for reversible H 2 storage and recommend experimental investigation of 2D B 2 O as a potential H 2 storage medium.

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“…These HHs penetrate the B atoms to form a hexagonal layer as in graphene due to recognizable electron deficiency. 64 Hence, borophene possesses a non-planer buckled structure with vacancies. 65 CO-functionalized scanning probe microscopy is used to govern the atomic lattice arrangements of several borophene polymorphs and further explore the existence of HHs in triangular lattice structures.…”

Section: Polymorphs Of 2d Borophenementioning

confidence: 99%