Accurate prediction of hydrogen storage capacity of small boron nitride nanocages by dispersion corrected semi-empirical PM6-DH2 method

Kınal, Armağan; Sayhan, Sinan

doi:10.1016/j.ijhydene.2015.10.076

Cited by 16 publications

(4 citation statements)

References 50 publications

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“…106,196 Recent theoretical work on this topic has demonstrated that C-doped porous BN having a band gap of 1.8 eV can store 5.1 wt% of H 2 , 197 and cage-like BN structures may store over 12 wt% of H 2 . 198 Further decoration of BN/BCN surfaces with Ca and Li could further enhance the H 2 uptake capacities, as was documented theoretically. 97,98 These results indicate that there is still enormous potential remaining for developing BN and BCN-based H 2 accumulators.…”

Section: Environmental and Energy-related Applicationsmentioning

confidence: 57%

Functionalized hexagonal boron nitride nanomaterials: emerging properties and applications

et al. 2016

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Functionalization is an important way to breed new properties and applications for a material. This review presents an overview of the progresses in functionalized hexagonal boron nitride (h-BN) nanomaterials. It begins with an introduction of h-BN structural features, physical and chemical properties, followed by an emphasis on the developments of BN functionalization strategies and its emerging properties/applications, and ends with the research perspectives. Different functionalization methods, including physical and chemical routes, are comprehensively described toward fabrication of various BN derivatives, hetero- and porous structures, etc. Novel properties of functionalized BN materials, such as high water solubility, excellent biocompatibility, tunable surface affinities, good processibility, adjustable band gaps, etc., have guaranteed wide applications in biomedical, electronic, composite, environmental and "green" energy-related fields.

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Section: Environmental and Energy-related Applicationsmentioning

confidence: 57%

Functionalized hexagonal boron nitride nanomaterials: emerging properties and applications

et al. 2016

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“…The uB97X-D functional contains the empirical treatment of dispersion interactions and gives reliable non-covalent interactions for many systems, i.e., dimethyl ether dimer, tryptamine + -(N 2 ) n and their hydrated complexes with satisfactory vibrational frequencies. [43][44][45][46][47] Thus, the dispersion-corrected density functional theory calculations were performed at the unrestricted uB97X-D/cc-pVTZ level to obtain vibrational energy of the GA and its hydrated complexes. The harmonic frequencies are scaled by a factor of 0.9415.…”

Section: Calculation Methodsmentioning

confidence: 99%

Gas-phase conformational preference of the smallest saccharide (glycolaldehyde) and its hydrated complexes with bridged hydrogen bonding

Wang

Zhan

et al. 2017

RSC Adv.

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“…The BN nanocages have interested considerable attention due to their extraordinary chemical and physical properties such as heat stability and high electric insulator character. Undoubtedly, BN nanocages have potential application in various elds, such as adsorption [24 − 26], detection [27 − 28] and storage [14,29] nanomaterials. Moreover, the doping or decoration of impurity atoms on BN nanocage surfaces are drastically changed in their structural and electronic properties which can improve their adsorption, detection and storage behavior [30 − 35].…”

Section: Introductionmentioning

confidence: 99%

Hydrogen storage and sensing ability of group 8B transition metal-doped B12N12 nanocages: a DFT investigation

et al. 2023

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Density functional theory calculations have been performed to investigate nH 2 (n = 1 − 4) molecules adsorbed on the pristine and group 8B transition metal (TM = Fe, Co, Ni, Ru, Rh, Pd, Os, Ir, and Pt) doping on B or N site of boron nitride nanocage (B 12 N 12 ). The structural stability, adsorption ability, and electronic property of before and after different numbers of H 2 molecule adsorption on the pristine and the TM − doped B 12 N 12 nanocages have been investigated. The calculated results point out that all TM atoms display strong binding with B 12 N 12 nanocage in which the Os atom displays the strongest interaction with B 12 N 12 . In addition, the pristine B 12 N 12 has a weak interaction with the H 2 molecules. For hydrogen molecules adsorbed on TM − doped B 12 N 12 nanocages, the hydrogen molecules can be strongly adsorption on the TM − doped B 12 N 12 with appreciable adsorption energy, in which the OsB 11 N 12 displays the strongest interaction with the hydrogen molecules. Accordingly, the hydrogen adsorption abilities of B 12 N 12 can be signi cantly improved through TM doping. Electronic properties of the pristine B 12 N 12 are signi cantly changed after TM − doping, especially the energy gap of the B 12 N 12 is dramatically decreased. Moreover, electronic properties of the TM − doped B 12 N 12 nanocages are noticeably changed after adsorptions compared with the pristine B 12 N 12 . Therefore, the TM − doped B 12 N 12 can be used for hydrogen storage and sensing applications of B 12 N 12 nanomaterials.

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Accurate prediction of hydrogen storage capacity of small boron nitride nanocages by dispersion corrected semi-empirical PM6-DH2 method

Cited by 16 publications

References 50 publications

Functionalized hexagonal boron nitride nanomaterials: emerging properties and applications

Functionalized hexagonal boron nitride nanomaterials: emerging properties and applications

Gas-phase conformational preference of the smallest saccharide (glycolaldehyde) and its hydrated complexes with bridged hydrogen bonding

Hydrogen storage and sensing ability of group 8B transition metal-doped B12N12 nanocages: a DFT investigation

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