Concepedia

Water mediated oxygen activation in NH<sub>3</sub> SCR reaction over a Cu-SAPO-34 catalyst: a first principles study

Lu Shi, Jie Zhang, Gurong Shen, Dequan Fan, Yanwei Wen, Yunkun Zhao, Rong Chen, Meiqing Shen, Bin Shan

Catalysis Science & Technology · 2019 · 17 citations · 32 references

DOI

Concepts

Abstract

H<sub>2</sub>O co-adsorbed with NH<sub>3</sub> on Cu sites decreases the reaction energy barriers of O<sub>2</sub> activation over Cu-SAPO-34 at low temperature.

References

32

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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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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<i>Ab initio</i>molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1994 · 22.7K citations

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Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points

Graeme Henkelman, Hannes Jónsson · The Journal of Chemical Physics · 2000 · 9.4K citations

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<i>Ab initio</i>molecular dynamics for open-shell transition metals

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 8.2K citations

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