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Two-dimensional boron: Lightest catalyst for hydrogen and oxygen evolution reaction
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2016 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 109, no 5, article id 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
American Institute of Physics (AIP), 2016. Vol. 109, no 5, article id 053903
National Category
Theoretical Chemistry
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URN: urn:nbn:se:kth:diva-193829DOI: 10.1063/1.4960102ISI: 000383091400055Scopus ID: 2-s2.0-84982712473OAI: oai:DiVA.org:kth-193829DiVA, id: diva2:1038570
Note

QC 20171019

Available from: 2016-10-19 Created: 2016-10-11 Last updated: 2017-11-29Bibliographically approved

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Ahuja, Rajeev
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