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

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).