Concepedia

Catalytic decomposition of N2O on PdxCuy alloy catalysts: A density functional theory study

Kyeounghak Kim, Seungyeon Baek, Jae Jeong Kim, Jeong Woo Han

Applied Surface Science · 2020 · 31 citations · 27 references

DOI

Concepts

References

27

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

Special points for Brillouin-zone integrations

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

, , +6

Effect of the damping function in dispersion corrected density functional theory

Stefan Grimme, Stephan Ehrlich, Lars Goerigk · Journal of Computational Chemistry · 2011 · 27.1K citations

, , +10

A climbing image nudged elastic band method for finding saddle points and minimum energy paths

Graeme Henkelman, Blas P. Uberuaga, Hannes Jónsson · The Journal of Chemical Physics · 2000 · 21.2K citations

, , +17

Heterogeneous catalytic decomposition of nitrous oxide

Freek Kapteijn, José Rodríguez‐Mirasol, Jacob A. Moulijn · Applied Catalysis B: Environmental · 1996 · 912 citations

, , +14