Concepedia

Revisiting the origin of the superior performance of defective zirconium oxide catalysts in propane dehydrogenation: Double-edged oxygen vacancy

Yuqing Tang, Yanjun Chen, Aqsa Abid, Zichun Meng, Xiaoying Sun, Bo Li, Zhen Zhao

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) · 2025 · 12 citations · 43 references

DOI

Concepts

References

43

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

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

, , +14

Special points for Brillouin-zone integrations

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

, , +6