Concepedia

Ab initio study of CO2 hydrogenation mechanisms on inverse ZnO/Cu catalysts

Thomas Reichenbach, Krishnakanta Mondal, Marc Jäger, Thomas Vent‐Schmidt, Daniel Himmel, Valentin Dybbert, Albert Bruix, Ingo Krossing, Michael Walter, Michael Moseler

Journal of Catalysis · 2018 · 94 citations · 79 references

DOI

Concepts

References

79

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

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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

A grid-based Bader analysis algorithm without lattice bias

Wenjie Tang, Edward Sanville, Graeme Henkelman · Journal of Physics Condensed Matter · 2009 · 7.5K citations

, , +12

The atomic simulation environment—a Python library for working with atoms

Ask Hjorth Larsen, Jens Jørgen Mortensen, Jakob Blomqvist et al. · Journal of Physics Condensed Matter · 2017 · 4.6K citations · Full text

, , +14

How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels

Andrew A. Peterson, Frank Abild‐Pedersen, Felix Studt et al. · Energy & Environmental Science · 2010 · 3.7K citations

, , +17