Correlating Alkaline Hydrogen Electrocatalysis and Hydroxide Binding Energies on Mo-Modified Ru Catalysts,ACS Sustainable Chemistry & Engineering

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Correlating Alkaline Hydrogen Electrocatalysis and Hydroxide Binding Energies on Mo-Modified Ru Catalysts
ACS Sustainable Chemistry & Engineering ( IF 7.1 ) Pub Date : 2022-01-14 , DOI: 10.1021/acssuschemeng.1c07306
Yuanmeng Zhao _{1,

2} , Dean Wu ₁ , Wei Luo _{1,

3}

Affiliation

Exploring efficient electrocatalysts applied for the hydrogen oxidation reaction (HOR) and the hydrogen evolution reaction (HER) under alkaline electrolytes and fundamentally understanding the corresponding reaction mechanisms are crucial to realizing the reversible conversion of hydrogen energy. Much work has been devoted to boosting alkaline HOR/HER performances by promoting the hydroxide binding energy (OHBE) but little on understanding the correlation between them. Herein, the synthesis of Mo-modified Ru catalysts with an almost identical hydrogen binding energy (HBE) is reported, and the structure–activity correlation during the HOR/HER is studied. By combining experimental data and theoretical calculations, a volcano-type relationship of HOR/HER performance with OHBE values is provided. Density functional theory (DFT) further reveals that the optimal OHBE, together with the decreased reaction energy barrier for water formation/dissociation, contributes to remarkable alkaline HOR/HER performance.

中文翻译：

钼改性钌催化剂上碱性氢电催化和氢氧化物结合能的相关性

探索适用于碱性电解质下的氢氧化反应（HOR）和析氢反应（HER）的高效电催化剂，并从根本上理解相应的反应机理，对于实现氢能的可逆转化至关重要。许多工作致力于通过提高氢氧化物结合能 (OHBE) 来提高碱性 HOR/HER 性能，但很少了解它们之间的相关性。本文报道了具有几乎相同氢结合能 (HBE) 的 Mo 改性 Ru 催化剂的合成，并研究了 HOR/HER 过程中的结构-活性相关性。通过结合实验数据和理论计算，提供了 HOR/HER 性能与 OHBE 值的火山型关系。

更新日期：2022-01-31

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