Numerous activity descriptors have been developed to rationally design single-atom catalysts (SACs), such as energy-based or electronic descriptors. However, their computationally costly and experimentally unobtainable properties limit the understanding of the structure-activity relationship to a case-by-case basis. This paper describes a simple and interpretable descriptor directly related to activity, which can be not only easily obtained from the atomic databases, but also experimentally verified by X-ray absorption spectroscopy.
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High-Throughput Screening of Electrocatalysts for Nitrogen Reduction Reactions Accelerated by Interpretable Intrinsic Descriptor