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The rational design and preparation of earth-abundant, stable and efficient electrocatalysts for hydrogen production is currently the subject in extensive scientific and technological researches toward the future of a clean-energy society. Herein, a mace-like MoS2/NiCo2S4 hierarchical structure is designed and synthesized on carbon fiber paper via a facile hydrothermal method, and evaluated as electrocatalyst...
Molecular dynamics (MD) simulation is performed to study the structural evolution of single-layer MoS2 nanosheets under tensile loading and a phase transition from hexagonal structure to quadrilateral one is observed at a large strain when loaded along the zigzag direction but not along the armchair direction. Density functional theory (DFT) calculation illustrates that the newly generated quadrilateral...
First-principle calculations are done to study the electronic states and lattice vibration of monolayer MoS 2 under tensile strain. It is found that the band gap decreases with the strain, which is consistent with the experimental results measured by photoluminescence and adsorption spectra. The decreased band gap can be ascribed to the strain-sensitive π bond-like interaction between interlayers...
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