Multi-field coupling enhanced plasmonic Mo<sup>δ+</sup> active site to efficiently hydrolyze ammonia borane.

Li, Pengcheng; Tu, Nengrong; Yang, Yang; Li, Junxiang; Hou, Huilin; Yang, Dongjiang; Yang, Weiyou · Nat Commun · 2026

basic_science · Level V

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Abstract

Rapid recombination of photogenerated carriers and weak driving forces to inject hot electrons are critical bottlenecks in solar-driven ammonia borane hydrolysis. Herein, aided by machine learning, plasmon polarization-induced multi-field coupling is developed to enhance ammonia borane hydrolytic activity. The reconstructed surface unsaturated Mo<sup>δ+</sup> active sites exhibit well activity and high stability over 100 hours in AB hydrolysis, which deliver a turnover frequency up to 5806 min<sup>-1</sup>, representing competitiveness compared to non-noble and noble-metal based catalysts ever reported. It is verified that the polarized electric field facilitates carrier separation through incorporating polarization components (O<sub>v</sub> and -OH), thereby promoting electron accumulation around Mo<sup>δ+</sup> active sites. Meanwhile, the local electric field enables highly delocalized hot electrons through plasmon oscillation, thus lowering the reaction barrier between Mo<sup>δ+</sup> and AB. In this work, the hot electrons are efficiently channeled via an enhanced feedback pathway, facilitating their transfer into B-H antibonding orbitals toward boosted AB hydrolysis.