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A comparative study of hydrogen evolution reaction on pseudo-monolayer WS2 and PtS2: insights based on the density functional theory
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2017 (English)In: Catalysis Science & Technology, ISSN 2044-4753, E-ISSN 2044-4761, Vol. 7, no 3, 687-692 p.Article in journal (Refereed) Published
Abstract [en]

In this study, we investigated the catalytic activity of ultrathin PtS2 and WS2 nanostructures for the hydrogen evolution reaction by electronic structure calculations based on the spin-polarised density functional theory. We also explored the effect of van der Waals interactions on the surface-adsorbate interactions. Using the adsorption free energy of H-2 as an activity descriptor, we tuned the photocatalytic water splitting activity of PtS2 and WS2 by functionalizing the individual systems with different transition metals such as Ru, Rh, Pd, Ag, Ir, Au, and Hg. The density of states was calculated along with the band structure to find the effect of different dopants on the fundamental band gap, which is one of the primary parameters in the photocatalytic water splitting.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2017. Vol. 7, no 3, 687-692 p.
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-205523DOI: 10.1039/c6cy02426bISI: 000398053000017ScopusID: 2-s2.0-85013485332OAI: oai:DiVA.org:kth-205523DiVA: diva2:1094230
Note

QC 20170509

Available from: 2017-05-09 Created: 2017-05-09 Last updated: 2017-05-09Bibliographically approved

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Jha, Prakash C.Ahuja, Rajeev
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