Changes in Active Sites on Nitrogen‐Doped Carbon Catalysts Under Oxygen Reduction Reaction: A Combined Post‐Reaction Characterization and DFT Study,ChemCatChem

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Changes in Active Sites on Nitrogen‐Doped Carbon Catalysts Under Oxygen Reduction Reaction: A Combined Post‐Reaction Characterization and DFT Study
ChemCatChem ( IF 3.8 ) Pub Date : 2019-11-22 , DOI: 10.1002/cctc.201901883
Deeksha Jain ₁ , Qiang Zhang ₁ , Jonathan Hightower ₁ , Vance Gustin ₁ , Aravind Asthagiri ₁ , Umit S. Ozkan ₁

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Nitrogen‐doped carbon nanostructures (CN_x) have been shown to be promising catalysts to replace Pt‐based materials for oxygen reduction reaction (ORR) in PEM fuel cell cathodes. This work reports the use of a combination of post‐reaction X‐ray photoelectron spectroscopy (XPS) and density functional theory (DFT) aimed at examining changes to the nitrogen species in CN_x after potential application in an oxygen saturated acidic electrolyte. The results hence obtained reveal interesting changes to the pyridinic, quaternary and pyridinic N⁺O⁻ binding energy envelopes as a result of protonation of sites and formation of ORR intermediates after the CN_x electrodes were subjected to electrochemical potential holds in the kinetic and mass transfer limited regimes of the ORR cyclic voltammogram of the catalyst.

中文翻译：

氧还原反应下掺氮碳催化剂上活性位的变化：反应后表征和DFT研究的结合

氮掺杂的碳纳米结构（CN _x）已被证明是有前途的催化剂，可以取代Pt燃料电池阴极中基于Pt的材料进行氧还原反应（ORR）。这项工作报告了反应后X射线光电子能谱（XPS）和密度泛函理论（DFT）的结合使用，旨在检查在氧饱和酸性电解液中潜在施加后CN _x中氮物种的变化。因此获得的结果揭示于吡啶，季吡啶和Ñ有趣的变化⁺ ö ^-结合能信封，站点的质子化和形成ORR中间体的CN后的结果_X 电极在催化剂的ORR循环伏安图的动力学和传质限制范围内经受电化学势保持。

更新日期：2019-11-22

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