Concepedia

Evaluating differences in the active-site electronics of supported Au nanoparticle catalysts using Hammett and DFT studies

Gaurav Kumar, Luke Tibbitts, J. Newell, Basu Panthi, Ahana Mukhopadhyay, Robert M. Rioux, Christopher J. Pursell, Michael J. Janik, Bert D. Chandler

Nature Chemistry · 2018 · 115 citations · 38 references

DOI

Concepts

References

38

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 · 116.1K citations

, , +17

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 · 20.4K citations

, , +22

Gold Catalysis

A. Stephen K. Hashmi, Graham J. Hutchings · Angewandte Chemie International Edition · 2006 · 3.4K citations

, , +9

The Active Site of Methanol Synthesis over Cu/ZnO/Al <sub>2</sub> O <sub>3</sub> Industrial Catalysts

Malte Behrens, Felix Studt, Igor Kasatkin et al. · Science · 2012 · 2.5K citations · Full text

, , +15

The surface science of metal oxides

Materials Characterization · 1995 · 2.4K citations

, , +4