Designer topological-single-atom catalysts with site-specific selectivity

Weibin Chen, Menghui Bao, Fanqi Meng, Bingbing Ma, Long Feng, Xuan Zhang, Zanlin Qiu, Song Gao, Ruiqin Zhong, Shibo Xi, Xiao Hai (), Jiong Lu () and Ruqiang Zou ()
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Weibin Chen: Peking University
Menghui Bao: China University of Petroleum
Fanqi Meng: Peking University
Bingbing Ma: Peking University
Long Feng: China University of Petroleum
Xuan Zhang: Peking University
Zanlin Qiu: Peking University
Song Gao: Peking University
Ruiqin Zhong: China University of Petroleum
Shibo Xi: Technology and Research (A*STAR)
Xiao Hai: Peking University
Jiong Lu: National University of Singapore
Ruqiang Zou: Peking University

Nature Communications, 2025, vol. 16, issue 1, 1-15

Abstract: Abstract Designing catalysts with well-defined, identical sites that achieve site-specific selectivity, and activity remains a significant challenge. In this work, we introduce a design principle of topological-single-atom catalysts (T-SACs) guided by density functional theory (DFT) and Ab initio molecular dynamics (AIMD) calculations, where metal single atoms are arranged in asymmetric configurations that electronic shield topologically misorients d orbitals, minimizing unwanted interactions between reactants and the support surface. Mn1/CeO2 catalysts, synthesized via a charge-transfer-driven approach, demonstrate superior catalytic activity and selectivity for NOx removal. A life-cycle assessment (LCA) reveals that Mn1/CeO2 significantly reduces environmental impact compared to traditional V-W-Ti catalysts. Through in-situ spectroscopic characterizations combined with DFT calculations, we elucidate detailed reaction mechanisms. This study establishes T-SACs as a promising class of catalysts, offering a systematic framework to address catalytic challenges by defining site characteristics. The concept highlights their potential for advancing selective catalytic processes and promoting sustainable technologies.

Date: 2025
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DOI: 10.1038/s41467-025-55838-6

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