Rationalizing the Hydrogen and Oxygen Evolution Reaction Activity of Two-Dimensional Hydrogenated Silicene and Germanene
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
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.
hydrogen evolution reaction, oxygen evolution reaction, silicane, germanane, density functional theory, work function, free energy, zero-point energy
Engineering and Technology
IdentifiersURN: urn:nbn:se:kth:diva-182785DOI: 10.1021/acsami.5b11513ISI: 000368651100055PubMedID: 26704530ScopusID: 2-s2.0-84955462437OAI: oai:DiVA.org:kth-182785DiVA: diva2:906007
QC 201602232016-02-232016-02-232016-03-03Bibliographically approved