Concepedia

Iron decorated defective phosphorene as a viable hydrogen storage medium – A DFT study

Sai Srinivasan K V, Aqshat Seth, Dhammapada Mohapatra, Shreyas Ramachandran, Ravindran Sujith

International Journal of Hydrogen Energy · 2022 · 18 citations · 54 references

Concepts

Natural SciencesMaterials EngineeringMaterials ScienceInorganic ChemistrySolid State PhysicsSolid-state ChemistryDefects In Electronic MaterialsDensity Functional TheoryEnergy Storage MaterialsNanomaterials For Energy StorageNanostructured Energy MaterialsRare-earth-doped MaterialsFerrocene-based MaterialsHydrogen Energy StorageOxygen Vacancy ChemistryPhosphorenePhosphorene-based Materials

References

54

Generalized Gradient Approximation Made Simple

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

Natural Sciences, Chemistry, Physics +16

Special points for Brillouin-zone integrations

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

Natural Sciences, Physics, Computational Electromagnetics +6

Density-functional exchange-energy approximation with correct asymptotic behavior

Axel D. Becke · Physical review. A, General physics · 1988 · 53.5K citations

Natural Sciences, Chemistry, Physics +17

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

Natural Sciences, Materials Science, Physics +17

Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility

Han Liu, Adam T. Neal, Zhen Zhu et al. · ACS Nano · 2014 · 6.4K citations · Full text

Engineering, Materials Science, Physics +17