Recent progress in the theoretical description of elementary reactions on transition metal surfaces is discussed. Calculations based on density functional theory and a non-local description of exchange and correlation effects can now be used to predict changes in reactivity from one system to the next. On the basis of the calculations, models can be developed elucidating the "electronic factor" in catalysis.
CITATION STYLE
Nørskov, J. K. (1999). Catalysis from first principles. Studies in Surface Science and Catalysis, 122, 3–10. https://doi.org/10.1016/s0167-2991(99)80128-1
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