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Hydration‐Effect‐Promoting Ni–Fe Oxyhydroxide Catalysts for Neutral Water Oxidation
Advanced Materials ( IF 27.4 ) Pub Date : 2020-01-16 , DOI: 10.1002/adma.201906806 Ning Wang 1, 2, 3, 4, 5 , Zhen Cao 6 , Xueli Zheng 5 , Bo Zhang 7 , Sergey M. Kozlov 6 , Peining Chen 5, 7 , Chengqin Zou 5 , Xiangbin Kong 1, 2, 3, 4 , Yunzhou Wen 7 , Min Liu 5 , Yansong Zhou 5 , Cao Thang Dinh 5 , Lirong Zheng 8 , Huisheng Peng 7 , Ying Zhao 1, 2, 3, 4 , Luigi Cavallo 6 , Xiaodan Zhang 1, 2, 3, 4 , Edward H. Sargent 5
Advanced Materials ( IF 27.4 ) Pub Date : 2020-01-16 , DOI: 10.1002/adma.201906806 Ning Wang 1, 2, 3, 4, 5 , Zhen Cao 6 , Xueli Zheng 5 , Bo Zhang 7 , Sergey M. Kozlov 6 , Peining Chen 5, 7 , Chengqin Zou 5 , Xiangbin Kong 1, 2, 3, 4 , Yunzhou Wen 7 , Min Liu 5 , Yansong Zhou 5 , Cao Thang Dinh 5 , Lirong Zheng 8 , Huisheng Peng 7 , Ying Zhao 1, 2, 3, 4 , Luigi Cavallo 6 , Xiaodan Zhang 1, 2, 3, 4 , Edward H. Sargent 5
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Oxygen evolution reaction (OER) catalysts that function efficiently in pH‐neutral electrolyte are of interest for biohybrid fuel and chemical production. The low concentration of reactant in neutral electrolyte mandates that OER catalysts provide both the water adsorption and dissociation steps. Here it is shown, using density functional theory simulations, that the addition of hydrated metal cations into a Ni–Fe framework contributes water adsorption functionality proximate to the active sites. Hydration‐effect‐promoting (HEP) metal cations such as Mg2+ and hydration‐effect‐limiting Ba2+ into Ni–Fe frameworks using a room‐temperature sol–gel process are incorporated. The Ni–Fe–Mg catalysts exhibit an overpotential of 310 mV at 10 mA cm−2 in pH‐neutral electrolytes and thus outperform iridium oxide (IrO2) electrocatalyst by a margin of 40 mV. The catalysts are stable over 900 h of continuous operation. Experimental studies and computational simulations reveal that HEP catalysts favor the molecular adsorption of water and its dissociation in pH‐neutral electrolyte, indicating a strategy to enhance OER catalytic activity.
中文翻译：
水合效应促进氢氧化镍铁氢氧化物用于中性水氧化
在pH中性电解液中有效发挥作用的放氧反应（OER）催化剂对于生物混合燃料和化学生产具有重要意义。中性电解质中反应物的低浓度要求OER催化剂同时提供水吸附和离解步骤。在这里，使用密度泛函理论模拟表明，将水合金属阳离子添加到Ni-Fe骨架中，将使水吸附功能接近活性位。采用室温溶胶-凝胶工艺将水合促进金属离子（Mg 2+）和水合限制Ba 2+掺入Ni-Fe骨架中。Ni-Fe-Mg催化剂在10 mA cm -2时表现出310 mV的超电势在pH值为中性的电解液中，因此比氧化铱（IrO 2）电催化剂的性能高40 mV。催化剂在连续运行900小时内保持稳定。实验研究和计算模拟表明，HEP催化剂有利于水的分子吸附及其在pH中性电解质中的离解，这表明了提高OER催化活性的策略。
更新日期：2020-02-24
中文翻译：
水合效应促进氢氧化镍铁氢氧化物用于中性水氧化
在pH中性电解液中有效发挥作用的放氧反应（OER）催化剂对于生物混合燃料和化学生产具有重要意义。中性电解质中反应物的低浓度要求OER催化剂同时提供水吸附和离解步骤。在这里，使用密度泛函理论模拟表明，将水合金属阳离子添加到Ni-Fe骨架中，将使水吸附功能接近活性位。采用室温溶胶-凝胶工艺将水合促进金属离子（Mg 2+）和水合限制Ba 2+掺入Ni-Fe骨架中。Ni-Fe-Mg催化剂在10 mA cm -2时表现出310 mV的超电势在pH值为中性的电解液中，因此比氧化铱（IrO 2）电催化剂的性能高40 mV。催化剂在连续运行900小时内保持稳定。实验研究和计算模拟表明，HEP催化剂有利于水的分子吸附及其在pH中性电解质中的离解，这表明了提高OER催化活性的策略。
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