Concepedia

Unraveling reaction networks behind the catalytic oxidation of methane with H<sub>2</sub>O<sub>2</sub> over a mixed-metal MIL-53(Al,Fe) MOF catalyst

Ágnes Szécsényi, Guanna Li, Jorge Gascón, Evgeny A. Pidko

Chemical Science · 2018 · 85 citations · 57 references

DOIFull text

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Concepts

Abstract

decomposition reaction, rendering thus the current combination of the active site and the reactants undesirable for the prospective methane valorization process.

References

57

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

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