The discovery of acid-stable, active, and affordable electrocatalysts for the oxygen evolution reaction (OER) is crucial for the advancement of energy conversion and storage technologies to achieve a sustainable energy future. To date, the best performing electrocatalysts for OER in acidic solutions, IrO₂ and RuO₂, are expensive and scarce. Herein, we develop a systematic theoretical framework to investigate the OER activity performance of diverse and complex acid-stable oxides. By determining the most stable oxide surfaces, accounting for realistic surface coverages under OER conditions, and using theoretical OER overpotential as an activity descriptor, we identified Co(SbO₃)₂, CoSbO₄, Ni(SbO₃)₂, Fe(SbO₃)₂, FeSbO₄, FeAg(MoO₄)₂, MoWO₆, and Ti(WO₄)₂ as promising materials, some of which have already been experimentally found to have good OER performance, and some are new for experimental validation, thus expanding the chemical space for efficient OER materials. On the basis of the activity analysis, we further discuss strategies to improve the OER catalytic activity and the remaining challenges.

中文翻译：

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析氧反应中酸稳定和活性氧化物的分析

发现用于氧气析出反应（OER）的酸稳定，活性和价格适中的电催化剂对于推进能源转换和存储技术以实现可持续的能源未来至关重要。迄今为止，在酸性溶液中用于OER的性能最好的电催化剂IrO ₂和RuO ₂昂贵且稀缺。本文中，我们建立了一个系统的理论框架来研究各种复杂的酸稳定氧化物的OER活性。通过确定最稳定的氧化物表面，考虑到OER条件下的实际表面覆盖率，并使用理论OER超电势作为活度指标，我们确定了Co（SbO ₃）₂，CoSbO ₄，Ni（SbO _3））₂，Fe（SbO ₃）₂，FeSbO ₄，FeAg（MoO ₄）₂，MoWO ₆和Ti（WO ₄）₂为有前途的材料，其中一些已经通过实验发现具有良好的OER性能，还有一些是用于实验验证的新产品，从而扩大了有效OER材料的化学空间。在活性分析的基础上，我们进一步讨论了提高OER催化活性的策略以及尚待解决的挑战。