Electrocatalysis at Nanostructures

For quantitative calculations, DFT and theories complement each other well. DFT can provide the electronic parameters for particular reactions, and can compensate the well-known shortcomings of Anderson-Newns like Hamiltonians. The first applications of the combination of DFT with theory to the hydrogen reaction, which we have presented above, are encouraging They explain very well the different catalytic activities of the various metals, give the correct trend and order of magnitude for the rate constants. 

So far, our theory has been explicitly developed and applied only to the hydrogen reaction, and with good success. But even for this reaction there are many problems open, which can be tackled 

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