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Borophane as a Benchmate of Graphene: A Potential 2D Material for Anode of Li and Na-Ion Batteries
KTH, School of Engineering Sciences (SCI), Applied Physics. Uppsala University, Sweden.
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
American Chemical Society (ACS), 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
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-209311DOI: 10.1021/acsami.7b01421ISI: 000401782500026PubMedID: 28443653ScopusID: 2-s2.0-85019565734OAI: oai:DiVA.org:kth-209311DiVA: diva2:1111485
Funder
Swedish Research CouncilStandUpCarl Tryggers foundation
Note

QC 20170619

Available from: 2017-06-19 Created: 2017-06-19 Last updated: 2017-06-19Bibliographically approved

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