CuFeO spinel oxygen carriers supported with certain inerts (CuFO@Support, Support = MgO, ZrO and TiO) were investigated for their reactivity and redox performance. The experimental results show that the main reduction peak temperature of CuFO@ZrO with CO is about 448 °C. The uniform distribution of nanocrystalline CuFO grains on ZrO is responsible for the increase of the low-temperature reactivity of OC. The deactivation rate of the CFO-based OCs after 15 redox cycles were 57.08 % (CuFO), 35.99 % (CuFO@MgO), 6.13 % (CuFO@ZrO) and 11.67 % (CuFO@TiO), respectively. The Zener pinning effect caused by ZrO is beneficial to the redox performance of OC. The DFT results show that CO oxidation goes through two elementary reactions upon the CuFO@ZrO surface ( = 97.96 kJ/mol), but three steps upon CuFO@MgO ( = 168.22 kJ/mol, = 115.77 kJ/mol) and CuFO@TiO ( = 117.06 kJ/mol, = 48.02 kJ/mol) surfaces. The electron density difference and PDOS analysis suggest that CuFO@ZrO exhibits the highest affinity towards CO, the interaction between fuel molecules and CuFO@ZrO is the strongest among the three modified OCs. Therefore, ZrO may be a potential support for CuFO-based oxygen carriers. This work may provide a new perspective for the development and industrialization of Cu-Fe spinel OCs.

中文翻译：

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负载一定惰性物质的铜铁尖晶石化学链燃烧性能实验与理论研究


研究了由某些惰性物质负载的 CuFeO 尖晶石氧载体（CuFO@Support，Support = MgO、ZrO 和 TiO）的反应性和氧化还原性能。实验结果表明，CuFO@ZrO与CO的主还原峰温度约为448℃。纳米晶 CuFO 晶粒在 ZrO 上的均匀分布是 OC 低温反应性增加的原因。 15次氧化还原循环后，基于CFO的OCs的失活率分别为57.08%（CuFO）、35.99%（CuFO@MgO）、6.13%（CuFO@ZrO）和11.67%（CuFO@TiO）。 ZrO引起的齐纳钉扎效应有利于OC的氧化还原性能。 DFT 结果表明，CO 氧化在 CuFO@ZrO 表面 (= 97.96 kJ/mol) 上经历了两个基本反应，但在 CuFO@MgO (= 168.22 kJ/mol，= 115.77 kJ/mol) 和 CuFO@TiO 上经历了三个步骤（= 117.06 kJ/mol，= 48.02 kJ/mol）表面。电子密度差和PDOS分析表明，CuFO@ZrO对CO表现出最高的亲和力，燃料分子与CuFO@ZrO之间的相互作用是三种改性OC中最强的。因此，ZrO可能是CuFO基氧载体的潜在载体。该工作可能为Cu-Fe尖晶石OCs的开发和产业化提供新的视角。