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Rationalizing the Hydrogen and Oxygen Evolution Reaction Activity of Two-Dimensional Hydrogenated Silicene and Germanene
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2016 (English)In: ACS Applied Materials and Interfaces, ISSN 1944-8244, E-ISSN 1944-8252, Vol. 8, no 2, 1536-1544 p.Article in journal (Refereed) PublishedText
Abstract [en]

We have undertaken first-principles electronic structure calculations to show that the chemical functionalization of two-dimensional hydrogenated silicene (silicane) and germanene (germanane) can become a powerful tool to increase the photocatalytic water-splitting activity. Spin-polarized density functional theory within the GGA-PBE and HSE06 types of exchange correlation functionals has been used to obtain the structural, electronic, and optical properties of silicane and germanane functionalized with a series of nonmetals (N, P, and S), alkali metals (Li, Na, and K) and alkaline-earth metals (Mg and Ca). The surface-adsorbate interaction between the functionalized systems with H-2 and O-2 molecules that leads to envisaged hydrogen and oxygen evolution reaction activity has been determined.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2016. Vol. 8, no 2, 1536-1544 p.
Keyword [en]
hydrogen evolution reaction, oxygen evolution reaction, silicane, germanane, density functional theory, work function, free energy, zero-point energy
National Category
Engineering and Technology
URN: urn:nbn:se:kth:diva-182785DOI: 10.1021/acsami.5b11513ISI: 000368651100055PubMedID: 26704530ScopusID: 2-s2.0-84955462437OAI: diva2:906007

QC 20160223

Available from: 2016-02-23 Created: 2016-02-23 Last updated: 2016-03-03Bibliographically approved

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Ahuja, Rajeev
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Applied Material Physics
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