发表机构
Lila Sciences, Inc.（Lila Sciences 公司）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
本研究通过AI引导的闭环平台高通量筛选2,942种催化剂，发现无铱无钌的InMnPdOx和NiTaPdOx等钯氧化物，在酸性析氧反应中表现出优异活性与稳定性，为缓解铱钌供应瓶颈提供了新路径。
AI 中文摘要
在质子交换膜水电解（PEMWE）阳极上催化酸性析氧反应几乎完全依赖于铱或钌，这些元素来自集中的供应链，限制了吉瓦级规模的部署。我们报道了一个人工智能（AI）引导、人工监督的闭环平台（自动化程度>90%），该平台整合了组合溅射合成、高通量筛选、机器学习成分-性能模型、自适应多目标优化和上下文感知的大语言模型推理，其中领先催化剂在1 M H2SO4中、10 mA cm-2条件下推进至长期验证。在组合金属氧化物空间中导航，该平台迭代评估了53个材料体系和26种元素中2,942种催化剂的活性-稳定性权衡，发现了如InMnPdOx和NiTaPdOx等无铱无钌的复杂氧化物，这些是传统设计逻辑和现成语言模型无法预测的。在回顾性基准测试中，我们的序列学习代理比固定策略的贝叶斯优化或上下文语言模型选择更快地推进了活性-稳定性前沿。在长期测试中，NiTaPdOx在比PdOx更低的过电位下运行，但两者最终都超过了0.5 V：PdOx约在200小时，NiTaPdOx约在470小时。InMnPdOx显示出类似的过电位改善，同时操作稳定性显著提高，在超过1,000小时的操作中保持过电位低于0.5 V。添加元素促进了与催化活性相关的纳米结构的形成，同时稳定了Pd免受腐蚀。这些结果凸显了AI驱动科学在解决材料化学中长期挑战方面的力量，并且Pd相对于现有Ir和Ru的更大可用性为缓解规模化电化学H2生成的供应限制提供了近期选择。
英文摘要
Catalyzing acidic oxygen evolution at the proton-exchange-membrane water electrolysis (PEMWE) anode relies almost entirely on iridium or ruthenium, drawn from concentrated supply chains that constrain gigawatt-scale deployment. We report an artificial intelligence (AI)-guided, human-supervised closed-loop platform (>90% automation) integrating combinatorial sputter synthesis, high-throughput screening, machine-learning composition-property models, adaptive multi-objective optimization, and context-aware large-language-model reasoning, where lead catalysts advanced to long-term validation in 1 M H2SO4 at 10 mA cm-2. Navigating a combinatorial metal oxide space, the platform iteratively evaluated the activity-stability trade-off of 2,942 catalysts across 53 material systems and 26 elements, surfacing Ir- and Ru-free complex oxides such as InMnPdOx and NiTaPdOx that conventional design logic, and off-the-shelf language models, would not predict. In retrospective benchmarking, our sequential learning agent advanced the activity-stability frontier faster than fixed-policy Bayesian optimization or in-context language-model selection. During long-term testing, NiTaPdOx operated at lower overpotential than PdOx, but both eventually exceeded 0.5 V: PdOx at ~200 h and NiTaPdOx at ~470 h. InMnPdOx showed a similar overpotential improvement in addition to a dramatic increase in operational stability, retaining overpotential below 0.5 V over 1,000 h of operation. The additive elements promote the formation of a nanostructure that is associated with catalytic activity while stabilizing Pd against corrosion. The results highlight the power of AI-driven science in addressing long-standing challenges in materials chemistry, and the greater availability of Pd relative to incumbent Ir and Ru offers a near-term option to ease supply constraints on scaled electrochemical H2 generation.
