Catalysts are commonly developed by experimental trial-and-error approaches. It is one of the ultimate goals in chemistry to design rationally catalysts theoretically. In this talk, I will use two examples to illustrate that DFT calculations are very powerful to understand catalytic processes at atomic level and it is possible to rationally design catalysts in heterogeneous catalysis.

Rational catalyst design using DFT calculations

248th National Meeting (2014)

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