Transition metal dichalcogenide nanostructures as catalysts for chemical reactions in clean energy production

ORAL

Abstract

Semiconducting transition metal dichalgogenides (TMDs) attract a lot of interest for optoelectronics, catalysis and energy related applications. Dimensionality, strain1, environment and nanostructuring, affect electronic properties and intensive efforts focus on their controlled modification. We present DFT calculations for the stability and electronic structure of monolayer and quasi-1D MX2 (M=Mo, W and X=S, Se), with several concentrations of adsorbed H, O and OH and compare our results with pristine systems. The metallic character of the edge states is preserved for all TMD nanoribbons examined2, albeit Fermi level shifts that depend on the adsorbed atoms. We focus on tuning electronic properties for the catalysis of hydrogen evolution reaction3.

1A.E. Maniadaki et al, Solid State Commun. 227, 33 (2016).
2D. Davelou et al, Phys. Rev. B, 96, 165436 (2017).
3A.E. Maniadaki, G. Kopidakis, Phys. Status Solidi RRL 10, 453 (2016).

*This research is co-financed by Greece and the European Union (European Social Fund-ESF) through the Operational Programme “Human Resources Development, Education and Lifelong Learning 2014-2020” in the context of the project “Two-dimensional nanostructure design for optoelectronics and catalysis” (MIS 5048521).

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Presenters

  • Daphne Davelou

    • Materials Science and Technology, University of Crete

Authors

  • Daphne Davelou

    • Materials Science and Technology, University of Crete

  • Christos Mathioudakis

    • Materials Science and Technology, University of Crete

  • Ioannis N Remediakis

    • Department of Materials Science and Technology, University of Crete
    • Materials Science and Technology, University of Crete

  • Georgios Kopidakis

    • Institute of Electronic Structure and Laser, Foundation for Research and Technology - Hellas
    • Materials Science and Technology, University of Crete
    • University of Crete