1. A chemical reaction on solid surfaces is complicated with many possible reaction pathways. We aim to 

establish the correlation of adsorption free energies of various intermediates in all elementary processes 

and find out the most favorable reaction pathways.

2. An ab initio microkinetic modelling can help us to determine the limiting steps and mechanism over a 

set of reactivity ranges. Then, an unconventional structure-functioncorrelation can be established from 

atomistic level based on the understanding of mechanisms and rates.

3. An electrochemical reaction is significantly affected by the chemical potential of electron and proton. 

We aim to develop accurate and practical methods to deal with the potential-dependent kinetics in 

electro-catalysis.