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Single-layer MoS2 as an efficient photocatalyst
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
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2013 (English)In: Catalysis Science and Technology, ISSN 2044-4753, Vol. 3, no 9, 2214-2220 p.Article in journal (Refereed) Published
Abstract [en]

The potential application of the single-layer MoS2 as a photocatalyst was revealed based on first-principles calculations. It is found that the pristine single-layer MoS2 is a good candidate for hydrogen production, and its catalysing ability can be tuned by the applied mechanical strain. Furthermore, the p-type doping could make the single layer a good photocatalyst for the overall water splitting.

Place, publisher, year, edition, pages
2013. Vol. 3, no 9, 2214-2220 p.
Keyword [en]
Total-Energy Calculations, Augmented-Wave Method, Molybdenum-Disulfide, Valley Polarization, Transition-Metals, Monolayer Mos2, Basis-Set, Absorption, Graphene, Spectra
National Category
Engineering and Technology
URN: urn:nbn:se:kth:diva-127784DOI: 10.1039/c3cy00207aISI: 000322780200008ScopusID: 2-s2.0-84881454222OAI: diva2:646003
Swedish Energy AgencySwedish Research Council

QC 20130906

Available from: 2013-09-06 Created: 2013-09-05 Last updated: 2013-09-06Bibliographically approved

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Li, YunguoAhuja, Rajeev
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