Concepedia

Mechanism of NO–CO reaction over highly dispersed cuprous oxide on γ-alumina catalyst using a metal–support interfacial site in the presence of oxygen: similarities to and differences from biological systems

Ryoichi Fukuda, Shogo Sakai, Nozomi Takagi, Masafuyu Matsui, Masahiro Ehara, Saburo Hosokawa, Tsunehiro Tanaka, Shigeyoshi Sakaki

Catalysis Science & Technology · 2018 · 23 citations · 64 references

DOI

Concepts

Abstract

The NO–CO reaction mechanism over the Cu/γ-Al<sub>2</sub>O<sub>3</sub> catalyst was elucidated using DFT and a cluster model.

References

64

Density-functional exchange-energy approximation with correct asymptotic behavior

Axel D. Becke · Physical review. A, General physics · 1988 · 53.5K citations

, , +17

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

John P. Perdew, J. A. Chevary, S. H. Vosko et al. · Physical review. B, Condensed matter · 1992 · 22K citations

, , +16

Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules

Warren J. Hehre, R. Ditchfield, John A. Pople · The Journal of Chemical Physics · 1972 · 15.8K citations

, , +16

The influence of polarization functions on molecular orbital hydrogenation energies

P. C. Hariharan, John A. Pople · Theoretical Chemistry Accounts · 1973 · 15.7K citations

, , +14

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals

P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 15.5K citations

, , +15