Protonic ceramic electrochemical cells (PCECs) offer an efficient solution for the closed-loop conversion between chemical and electrical energy, supporting zero-emission objectives. The varying and high-humidity conditions on the oxygen electrode side necessitate the development of novel materials with superior electro-catalytic activity and durability. In this study, we circumvent conventional trial-and-error approaches by utilizing high-throughput calculations and a data-driven decomposition analysis to predict the key properties important for applications of 4455 distinct perovskite oxides, including their thermodynamic stability and decomposition tendencies. Our analysis results in a small number of highly promising candidates. Among them, PrBaCo_1.9Hf_0.1O_5+δ demonstrates exceptional performance in PCECs, achieving peak power densities of 1.49 W cm⁻² at 600 °C and 0.6 W cm⁻² at 450 °C in fuel cell mode and an extraordinary current density (2.78 A cm⁻²) at an applied voltage of 1.3 V at 600 °C in electrolysis mode, while maintaining outstanding durability over 500 hours of operation. This study highlights the pivotal role of data-driven high-throughput calculations in accelerating the discovery of novel materials for various clean energy technologies.

中文翻译：

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数据驱动的质子陶瓷电池电极材料的发现


质子陶瓷电化学电池 （PCEC） 为化学能和电能之间的闭环转换提供了一种有效的解决方案，支持零排放目标。氧电极侧的变化和高湿度条件需要开发具有卓越电催化活性和耐用性的新型材料。在这项研究中，我们利用高通量计算和数据驱动的分解分析来预测对 4455 种不同的钙钛矿氧化物的应用很重要的关键特性，包括它们的热力学稳定性和分解趋势，从而规避了传统的试错法。我们的分析得出了少数非常有前途的候选药物。其中，PrBaCo_1.9Hf_0.1O_5+δ 在 PCEC 中表现出卓越的性能，在燃料电池模式下在 600 °C 下实现 1.49 W ^cm-2 的峰值功率密度，在 450 °C 下实现 0.6 W ^cm-2 的峰值功率密度，以及非凡的电流密度 （2.78 A ^cm-2） 在 600 °C 下施加 1.3 V 的电压，同时在 500 小时的运行中保持出色的耐用性。本研究强调了数据驱动的高通量计算在加速发现用于各种清洁能源技术的新型材料方面的关键作用。