Concepedia

How CO2 poisons La2O3 in an OCM catalytic reaction: A study by in situ XRD-MS and DFT

Cairu Guan, Yong Yang, Yaoqi Pang, Zebang Liu, Shenggang Li, Evgeny I. Vovk, Jerry Pui Ho Li, Jun Zhang, Na Yu, Liuliu Long,

Journal of Catalysis · 2021 · 39 citations · 51 references

DOI

Concepts

References

51

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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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

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Projector augmented-wave method

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

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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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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Georg Kresse, J. Furthmüller · Computational Materials Science · 1996 · 74.7K citations

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