Concepedia

The effect of anatase TiO2 surface structure on the behavior of ethanol adsorption and its initial dissociation step: A DFT study

Riguang Zhang, Zhixue Liu, Lixia Ling, Baojun Wang

Applied Surface Science · 2015 · 47 citations · 50 references

DOI

Concepts

References

50

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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Accurate and simple analytic representation of the electron-gas correlation energy

John P. Perdew, Yue Wang · Physical review. B, Condensed matter · 1992 · 24.9K citations

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From molecules to solids with the DMol3 approach

B. Delley · The Journal of Chemical Physics · 2000 · 10.9K citations · Full text

, , +12

An all-electron numerical method for solving the local density functional for polyatomic molecules

B. Delley · The Journal of Chemical Physics · 1990 · 10.5K citations · Full text

, , +15

Anatase TiO2 single crystals with a large percentage of reactive facets

Hua Gui Yang, Chenghua Sun, Shi‐Zhang Qiao et al. · Nature · 2008 · 4.1K citations

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