Developing new electrocatalysts for oxygen evolution reaction via high throughput experiments and artificial intelligence

Abstract The development of non-noble metal electrocatalysts for the Oxygen Evolution Reaction (OER) is advancing towards the use of multi-element materials. To reveal the complex correlations of multi-element OER electrocatalysts, we developed an iterative workflow combining high-throughput experiments and AI-generated content (AIGC) processes. An increased number of 909 (compared to 145 in previous literature) universal descriptors for inorganic materials science were constructed and used as Artificial Neural Network (ANN) input. A large number of statistical ensembles with each ANN individual ensemble having a reduced number of descriptors were integrated with a new Hierarchical Neural Network (HNN) algorithm. This algorithm addresses the longstanding challenge of balancing overwhelming descriptor numbers with insufficient datasets in traditional ANN approaches to materials science problems. As a result, the combination of AIGC and experimental validation significantly enhanced prediction accuracy, increase the R2 values from 0.7 to 0.98 for Tafel slopes.