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Borophane as a Benchmate of Graphene: A Potential 2D Material for Anode of Li and Na-Ion Batteries
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.
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.
2017 (English)In: ACS Applied Materials and Interfaces, ISSN 1944-8244, E-ISSN 1944-8252, Vol. 9, no 19, 16148-16158 p.Article in journal (Refereed) Published
Abstract [en]

Borophene, single atomic-layer sheet of boron (Science 2015, 350, 1513), is a rather new entrant into the burgeoning class of 2D materials. Borophene exhibits anisotropic metallic properties whereas its hydrogenated counterpart borophane is reported to be a gapless Dirac material lying on the same bench with the celebrated graphene. Interestingly, this transition of borophane also rendered stability to it considering the fact that borophene was synthesized under ultrahigh vacuum conditions on a metallic (Ag) substrate. On the basis of first-principles density functional theory computations, we have investigated the possibilities of borophane as a potential Li/Na-ion battery anode material. We obtained a binding energy of -2.58 (-1.08 eV) eV for Li (Na)-adatom on borophane and Bader charge analysis revealed that Li(Na) atom exists in Li+(Na+) state. Further, on binding with Li/Na, borophane exhibited metallic properties as evidenced by the electronic band structure. We found that diffusion pathways for Li/Na on the borophane surface are anisotropic with x direction being the favorable one with a barrier of 0.27 and 0.09 eV, respectively. While assessing the Li-ion anode performance, we estimated that the maximum Li content is Li0.445B2H2, which gives rises to a material with a maximum theoretical specific capacity of 504 mAh/g together with an average voltage of 0.43 V versus Li/Li+. Likewise, for Na-ion the maximum theoretical capacity and average voltage were estimated to be 504 mAh/g and 0.03 V versus Na/Na+, respectively. These findings unambiguously suggest that borophane can be a potential addition to the map of Li and Na-ion anode materials and can rival some of the recently reported 2D materials including graphene.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2017. Vol. 9, no 19, 16148-16158 p.
Keyword [en]
borophene, borophane, Dirac material, Li-ion battery, Na-ion battery, Li/Na-diffusion
National Category
Materials Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-327151DOI: 10.1021/acsami.7b01421ISI: 000401782500026PubMedID: 28443653OAI: oai:DiVA.org:uu-327151DiVA: diva2:1136132
Funder
Swedish Research CouncilStandUpCarl Tryggers foundation
Available from: 2017-08-25 Created: 2017-08-25 Last updated: 2017-10-19Bibliographically approved
In thesis
1. Energy Storage Materials: Insights From ab Initio Theory: Diffusion, Structure, Thermodynamics and Design.
Open this publication in new window or tab >>Energy Storage Materials: Insights From ab Initio Theory: Diffusion, Structure, Thermodynamics and Design.
2017 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

The development of science and technology have provided a lifestyle completely dependent on energy consumption. Devices such as computers and mobile phones are good examples of how our daily life depends on electric energy. In this scenario, energy storage technologies emerge with strategic importance providing efficient ways to transport and commercialize the produced energy. Rechargeable batteries come as the most suitable alternative to fulfill the market demand due to their higher energy- and power- density when compared with other electrochemical energy storage systems. In this context, during the production of this thesis, promising compounds for advanced batteries application were investigated from the theoretical viewpoint. The framework of the density functional theory has been employed together with others theoretical tools to study properties such as ionic diffusion, redox potential, electronic structure and crystal structure prediction.

Different organic materials were theoretically characterized with quite distinct objectives. For instance, a protocol able to predict the redox potential in solution of long oligomers were developed and tested against experimental measurements. Strategies such as anchoring of small active molecules on polymers backbone have also been investigated through a screening process that determined the most promising candidates. Methods such as evolutionary simulation and basin-hopping algorithm were employed to search for global minimum crystal structures of small molecules and inorganic compounds working as a cathode of advanced sodium batteries. The crystal structure evolution of C6Cl4O2 upon Na insertion was unveiled and the main reasons behind the lower specific capacity obtained in the experiment were clarified. Ab initio molecular dynamics and the nudged elastic band method were employed to understand the underlying ionic diffusion mechanisms in the recently proposed Alluaudite and Eldfellite cathode materials. Moreover, it was demonstrated that electronic conduction in Na2O2, a byproduct of the Na-O2 battery, occurs via hole polarons hopping. Important physical and chemical insights were obtained during the production of this thesis. It finally supports the development of low production cost, environmental friendliness and efficient electrode compounds for advanced secondary batteries. 

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2017. 83 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1584
Keyword
Density Functional Theory, Defects Diffusion, Thermodynamics and Batteries.
National Category
Natural Sciences
Identifiers
urn:nbn:se:uu:diva-331399 (URN)978-91-513-0122-8 (ISBN)
Public defence
2017-12-07, Polhemsalen, Ångström Laboratory, Lägerhyddsvägen 1, Uppsala, 13:15 (English)
Opponent
Supervisors
Available from: 2017-11-15 Created: 2017-10-19 Last updated: 2017-11-15

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Jena, Naresh K.Araujo, Rafael Barros Neves deShukla, VivekanandAhuja, Rajeev

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