Filling the gaps on the relation between electronic conductivity and catalysis of electrocatalysts for water splitting using computational modelling

The electronic conductivity of the electrocatalyst for electro-chemical water splitting reaction is critical as it involves the necessary step of charge carrier transport through the elec-trocatalyst. In this perspective, we have highlighted the importance of the electronic conductivity of electrocatalysts for the water splitting reaction based on recent experimental and theoretical evidence. The electronic conductivity is a crucial electronic property that directly impacts charge transport and plays a vital role in ensuring the practical effectiveness of electrocatalysts for real-world applications. We have also discussed how direct measurement (ex-situ) of electronic conductivity of the bulk electrocatalysts does not remain rele-vant when the catalyst gets restructured in actual electrolysis condition and can even change into a new phase (in-situ). Here, we have given our reasoned opinion about the need to model surface structures during charge transport calculations and the possibility of using several theories as well as the well-established non-equilibrium Green function (NEGF) formalism coupled with DFT for calculating the electronic conductivity of the electrocatalysts. We have discussed some recent relevant publications in which NEGF formalism has been used for current-voltage (I-V) calculation.