期刊
CURRENT OPINION IN ELECTROCHEMISTRY
卷 40, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.coelec.2023.101342
关键词
Electrocatalyst Water splitting Electronic conductivity Non-equilibrium; green function (NEGF)
This article highlights the significance of the electronic conductivity of electrocatalysts in the water splitting reaction. It discusses the limitations of direct measurements and the importance of modeling surface structures for accurate calculations of electronic conductivity.
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.
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