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Two-dimensional boron: Lightest catalyst for hydrogen and oxygen evolution reaction
Cent Univ Gujarat, Ctr Nano Sci, Gandhinagar 382030, India..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Cent Univ Gujarat, Sch Appl Mat Sci, Gandhinagar 382030, India..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2016 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 109, no 5, 053903Article in journal (Refereed) Published
Abstract [en]

The hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER) have been envisaged on a two-dimensional (2D) boron sheet through electronic structure calculations based on a density functional theory framework. To date, boron sheets are the lightest 2D material and, therefore, exploring the catalytic activity of such a monolayer system would be quite intuitive both from fundamental and application perspectives. We have functionalized the boron sheet (BS) with different elemental dopants like carbon, nitrogen, phosphorous, sulphur, and lithium and determined the adsorption energy for each case while hydrogen and oxygen are on top of the doping site of the boron sheet. The free energy calculated from the individual adsorption energy for each functionalized BS subsequently guides us to predict which case of functionalization serves better for the HER or the OER.

Place, publisher, year, edition, pages
2016. Vol. 109, no 5, 053903
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-305577DOI: 10.1063/1.4960102ISI: 000383091400055OAI: oai:DiVA.org:uu-305577DiVA: diva2:1038555
Available from: 2016-10-19 Created: 2016-10-19 Last updated: 2016-10-19Bibliographically approved

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Chakraborty, SudipWärnå, JohnAhuja, Rajeev
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