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First-Principles Evaluation of the Morphology of WS2 Nanotubes for Application as Visible-Light-Driven Water-Splitting Photocatalysts
(American Chemical Society, 2019)
One-dimensional tungsten disulfide (WS2) single-walled nanotubes (NTs) with either achiral, i.e., armchair (n, n) and zigzag-type (n, 0), or chiral (2n, n) configuration with diameters dNT > 1.9 nm have been found to be ...
2D slab models of TiO2 nanotubes for simulation of water adsorption: Validation over a diameter range
(Elsevier B.V., 2020)
Currently a lot of attention is paid to 1D nanomaterials due to their advantages in comparison to bulk materials. They offer broad possibilities of application, including photocatalytic water splitting. Simulations of water ...
2d slab models of nanotubes based on tetragonal tio2 structures: Validation over a diameter range
(Multidisciplinary Digital Publishing Institute (MDPI), 2021)
One-dimensional nanomaterials receive much attention thanks to their advantageous properties compared to simple, bulk materials. A particular application of 1D nanomaterials is pho-tocatalytic hydrogen generation from ...
CO2 and CH2 Adsorption on Copper-Decorated Graphene: Predictions from First Principle Calculations
(MDPI, 2022)
Single-layer graphene decorated with monodisperse copper nanoparticles can support the size and mass-dependent catalysis of the selective electrochemical reduction of CO2 to ethylene (C2 H4 ). In this study, various active ...