Concepedia

Dissociation of (Li<sub>2</sub>O<sub>2</sub>)<sup>0,+</sup>on graphene and boron-doped graphene: insights from first-principles calculations

Binpeng Hou, Xueling Lei, Shuying Zhong, Baozhen Sun, Chuying Ouyang

Physical Chemistry Chemical Physics · 2020 · 15 citations · 44 references

DOI

Concepts

Abstract

Reducing charge overpotential is of great significance to enhance the efficiency and cyclability of Li–O<sub>2</sub>batteries.

References

44

Generalized Gradient Approximation Made Simple

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

, , +16

Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 120.5K citations

, , +15

Projector augmented-wave method

Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations

, , +17

From ultrasoft pseudopotentials to the projector augmented-wave method

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

, , +17

Special points for Brillouin-zone integrations

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

, , +6