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Journal of Materials Science
Erschienen in: Journal of Materials Science 6/2018

11.12.2017 | Energy materials

Impact of position and number of nitrogen atom substitution on the curvature and hydrogen adsorption properties of metallized borophene

verfasst von: Azin Shahsavar, Afshan Mohajeri

Erschienen in: Journal of Materials Science | Ausgabe 6/2018

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Abstract

Motivated by experimental observation of B36 borophene as a molecular model of bulk boron, here, we report the impact of nitrogen substitution on the electronic and chemical properties of neutral and anionic B36 clusters. Three N-doped configurations resulted from nitrogen substitution at different positions with respect to the central hexagonal hole of B36 are considered. The effect of N-doping on the structure, curvature, and π bonding pattern of the B36 is analyzed. High level of N-dopant enhances the curvature, and the cluster adopts a buckled form. We also study the binding strength between alkali metals with the pristine and N-doped substrates. Moreover, the adsorption properties of metallized substrates toward H2 molecule are explored, highlighting the role of dopant. Depending on the type of metal and the nitrogen content, the H2 adsorption energies vary in the range between − 0.11 and − 0.21 eV which fall into the range for the practical applications.
Vorheriger Artikel Preparation and one-step activation of nanoporous ultrafine carbon fibers derived from polyacrylonitrile/cellulose blend for used as supercapacitor electrode
Nächster Artikel Localised detection of thiophenol with gold nanotriangles highly structured as honeycombs by nonlinear sum frequency generation spectroscopy

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Metadaten
Titel
Impact of position and number of nitrogen atom substitution on the curvature and hydrogen adsorption properties of metallized borophene
verfasst von
Azin Shahsavar
Afshan Mohajeri
Publikationsdatum
11.12.2017
Verlag
Springer US
Erschienen in
Journal of Materials Science / Ausgabe 6/2018
Print ISSN: 0022-2461
Elektronische ISSN: 1573-4803
DOI
https://doi.org/10.1007/s10853-017-1900-1

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