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The first‐principles calculation within the density functional theory (DFT) is used to study the hydrogen evolution reaction (HER) activity and related electronic properties of monolayer black phosphorus under the uniaxial strains. Herein, it is found that different compressive and tensile strains would modulate the Gibbs free energy (ΔGH*), partial charge density of the lowest unoccupied state (...
The structural, electronic, and magnetic properties of phosphorene doped with transition‐metal (TM) atoms have been investigated within the framework of density functional theory based on spin‐polarized first‐principles calculations. Strong orbital hybridization is exhibited between TM atoms and P atoms, where covalent bonds form in phosphorene. Except for the Ni atom, the other TM atoms still possess...
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