Abstract: This study describes the dynamic behavior of metal nanoparticles on surfaces modulated by reactive gases (CO, NO, H2, H2O, and O2) under soft conditions at low pressure and temperature. Quantum chemical simulations, experimental methods, and machine learning revealed distinct effects: NO promoted nanoparticle fragmentation into highly active single-atom species; H2, H2O, and O2 induced nanoparticle growth; and CO stabilized their structure. This reactive gas modulation (RGM) effect enables flexible control over nanoparticle size and distribution, advancing nanoscale metal tuning. In practical applications, NO gas enhanced the performance of the Pd/C catalyst, facilitating Suzuki-Miyaura cross-coupling under mild conditions (35 °C) with superior efficiency. The developed approach was evaluated for other metals and corresponding effects were studied (Ni, Fe, Co, Cu, Au, Pt, Ru, Ir, Rh), demonstrating versatile possibilities to control nanoscale morphology. The results highlight a flexible metal nuclearity control tool based on the RGM effect in the optimization of catalytic systems for fine organic synthesis, opening the way for advances in catalysis and materials science through nanoscale precision. Through a multilevel study using theoretical and experimental approaches, a methodology for a rapid, energy-efficient and easily scalable approach to synthesize single-atom catalyst at the gram-scale was developed.

Cite: Galushko A.S. , Chepkasov I.V. , Shaydullin R.R. , Boiko D.A. , Kvashnin A.G. , Abakumov A.M. , Ananikov V.P.
Reactive gas modulation alters metal nanostructures nuclearity and boosts catalytic activity
Chinese Journal of Catalysis. 2026. V.84. P.324-336. DOI: 10.1016/s1872-2067(26)65004-8 WOS Scopus OpenAlex

Dates:

Submitted:	Sep 9, 2025
Accepted:	Jan 12, 2026
Published online:	May 5, 2026

Identifiers:

≡ Web of science:	WOS:001762709600001
≡ Scopus:	2-s2.0-105037764669
≡ OpenAlex:	W7160299922

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