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A comparative study of hydrogen evolution reaction on pseudo-monolayer WS2 and PtS2: insights based on the density functional theory
Cent Univ Gujarat, Sch Nano Sci, Sect 30, Gandhinagar 382030, India..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.ORCID iD: 0000-0002-6765-2084
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Maharaja Sayajirao Univ Baroda, Fac Sci, Dept Phys, Vadodara 390002, India..
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2017 (English)In: Catalysis Science & Technology, ISSN 2044-4753, E-ISSN 2044-4761, Vol. 7, no 3, p. 687-692Article 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 SOC CHEMISTRY , 2017. Vol. 7, no 3, p. 687-692
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-320468DOI: 10.1039/c6cy02426bISI: 000398053000017OAI: oai:DiVA.org:uu-320468DiVA, id: diva2:1091234
Available from: 2017-04-26 Created: 2017-04-26 Last updated: 2017-04-26Bibliographically approved

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Chakraborty, SudipWärnå, JohnAhuja, Rajeev

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