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In the present work, a novel anode candidate – sulfur‐doped phosphorene – for the Na‐ion batteries and K‐ion batteries has been proposed. The doped geometry, Na/K adsorption energy, average open‐circuit voltage, specific capacity, Na/K diffusion barriers, and charge transfer on sulfur‐doped phosphorene sheets are investigated through the way of adopting ab initio periodic quantum chemical method...
We investigate the size dependence of geometric structure and elastic properties of phosphorene nanotubes (PNTs) with armchair and zigzag forms, by using ab initio periodic quantum chemical method combining with the linear combination of atomic orbitals. Nanotubes are constructed by rolling up the non‐planar honeycomb (010) two‐dimensional conventional monolayer. To explain the strength of bonding...
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