# Breaking adsorption-energy scaling limitations of electrocatalytic nitrate reduction on intermetallic CuPd nanocubes by machine-learned insights

Article · Qiang Gao, Hemanth Somarajan Pillai, Yang Huang, Shikai Liu, Qingmin Mu, Xue Han, Zihao Yan, Hua Zhou, Qian He, Hongliang Xin, Huiyuan Zhu

- Archive id: doi:10.1038/s41467-022-29926-w
- Published: 2022-04-29
- Venue: Nature Communications
- DOI: https://doi.org/10.1038/s41467-022-29926-w
- PMID: 35487883
- Citations: 420
- Source URL: https://doi.org/10.1038/s41467-022-29926-w
- PDF: https://www.nature.com/articles/s41467-022-29926-w.pdf
- Provenance: openalex

## Abstract

Abstract The electrochemical nitrate reduction reaction (NO 3 RR) to ammonia is an essential step toward restoring the globally disrupted nitrogen cycle. In search of highly efficient electrocatalysts, tailoring catalytic sites with ligand and strain effects in random alloys is a common approach but remains limited due to the ubiquitous energy-scaling relations. With interpretable machine learning, we unravel a mechanism of breaking adsorption-energy scaling relations through the site-specific Pauli repulsion interactions of the metal d -states with adsorbate frontier orbitals. The non-scaling behavior can be realized on (100)-type sites of ordered B2 intermetallics, in which the orbital overlap between the hollow \*N and subsurface metal atoms is significant while the bridge-bidentate \*NO 3 is not directly affected. Among those intermetallics predicted, we synthesize monodisperse ordered B2 CuPd nanocubes that demonstrate high performance for NO 3 RR to ammonia with a Faradaic efficiency of 92.5% at −0.5 V RHE and a yield rate of 6.25 mol h −1 g −1 at −0.6 V RHE . This study provides machine-learned design rules besides the d -band center metrics, paving the path toward data-driven discovery of catalytic materials beyond linear scaling limitations.

_Abstract reproduced under CC-BY (publisher license, via OpenAlex)._

Topics: [AI for Science](https://space-kitty.com/topics/ai-for-science)

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