Concepedia

Hydrogen storage characteristics of Li and Na decorated 2D boron phosphide

Nabil Khossossi, Y. Benhouria, Syeda Rabab Naqvi, Pritam Kumar Panda, I. Essaoudi, A. Ainane, Rajeev Ahuja

Sustainable Energy & Fuels · 2020 · 91 citations · 52 references

DOI

Concepts

Abstract

Thermodynamics and electronic investigations of Li/Na-functionalized BP monolayer reveals that it may operate as an attractive basis material for hydrogen storage applications.

References

52

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

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From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 83.6K citations

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Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 70.3K citations

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Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

Stefan Grimme · Journal of Computational Chemistry · 2006 · 30.8K citations

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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi, Stefano Baroni, Nicola Bonini et al. · Journal of Physics Condensed Matter · 2009 · 28.8K citations · Full text

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