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Hexagonal Boron Nitride (h-BN) Sheets Decorated with OLi, ONa, and Li2F Molecules for Enhanced Energy Storage
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Univ Basel, Dept Phys, CH-4056 Basel, Switzerland..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden..
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2017 (English)In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 18, no 5, p. 513-518Article in journal (Refereed) Published
Abstract [en]

First-principles electronic structure calculations were carried out on hexagonal boron nitride (h-BN) sheets functionalized with small molecules, such as OLi, ONa, and Li2F, to study their hydrogen (H-2) storage properties. We found that OLi and ONa strongly adsorb on h-BN sheets with reasonably large inter-adsorbent separations, which is desirable for H-2 storage. Ab initio molecular dynamics (MD) simulations further confirmed the structural stability of OLi-BN and ONa-BN systems at 400K. On the other hand, Li2F molecules form clusters over the surface of h-BN at higher temperatures. We performed a Bader charge investigation to explore the nature of binding between the functionalized molecules and h-BN sheets. The density of states (DOS) revealed that functionalized h-BN sheets become metallic with two-sided coverage of each type of molecules. Hydrogenation of OLi-BN and ONa-BN revealed that the functionalized systems adsorb multiple H-2 molecules around the Li and Na atoms, with H-2 adsorption energies ranging from 0.20 to 0.28eV, which is desirable for an efficient H-2 storage material.

Place, publisher, year, edition, pages
WILEY-V C H VERLAG GMBH , 2017. Vol. 18, no 5, p. 513-518
Keywords [en]
electronic properties, functionalization, hydrogenation, nanosheets, structural stability
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-320260DOI: 10.1002/cphc.201601063ISI: 000395423100011PubMedID: 28098421OAI: oai:DiVA.org:uu-320260DiVA, id: diva2:1089143
Funder
Swedish Research CouncilStandUpSwedish Energy AgencyAustralian Research CouncilAvailable from: 2017-04-18 Created: 2017-04-18 Last updated: 2020-04-17Bibliographically approved
In thesis
1. Atomistic Modelling of Low Dimensional Materials for Energy Harvesting and Gas Sensing Applications
Open this publication in new window or tab >>Atomistic Modelling of Low Dimensional Materials for Energy Harvesting and Gas Sensing Applications
2020 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Energy crisis and pollution are the two biggest issues of the present times which are extremely important to address on priority. Scientists/Researchers are trying to explore and create alternate means of energy production which are sustainable and free from greenhouse emissions. Use of the hydrogen (H2) as an energy carrier can promise energy sustainability, economic viability, and environmental friendliness. H2 is abundant in nature and delivers the highest energy density compared to all types of fossil fuels. However, the gaseous nature of the H2 makes its storage difficult for practical applications. Previously employed H2 storage strategies (liquefaction and pressurized storage) suffer from economic and safety concerns. H2 storage in solid-state materials via non-dissociative adsorption is the most suitable technique. However, adsorption energies of the H2 with the storage medium are typically very weak therefore operations under ambient working conditions are not possible. We used density functional theory to design the H2 storage media, which are capable to adsorb H2 in a non-dissociative manner with high gravimetric capacity and adequate adsorption energies for storage under the ambient conditions. Our findings point to the fact that the H2 adsorption on the functionalized nanostructures is the most efficient approach for the materials based storage. Furthermore, for environmental safety and monitoring perspective, we investigated and proposed novel two-dimensional nanomaterials that are capable to sense and capture hazardous gases from the environment. In short, this thesis work is an attempt towards designing efficient materials for H2 based energy harvesting and gas sensing applications.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2020. p. 93
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1938
Keywords
Density functional theory, Low dimensional materials, Energy harvesting, Hydrogen storage, Gas Sensing
National Category
Natural Sciences
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-409006 (URN)978-91-513-0955-2 (ISBN)
Public defence
2020-06-11, Polhemsalen, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, 10:00 (English)
Opponent
Supervisors
Available from: 2020-05-19 Created: 2020-04-17 Last updated: 2020-05-19

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Naqvi, Syeda RababLuo, WeiAhuja, Rajeev

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