Co Single Atoms and CoO<i><sub>x</sub></i> Nanoclusters Anchored on Ce<sub>0.75</sub>Zr<sub>0.25</sub>O<sub>2</sub> Synergistically Boosts the NO Reduction by CO
Shaomian Liu, Yongjun Ji, Bing Liu, Wenqing Xu, Wenxing Chen, Jian Yu, Ziyi Zhong, Guangwen Xu, Tingyu Zhu, Fabing Su
Abstract
Abstract Achieving high NO conversion and N 2 selectivity in selective catalytic reduction of NO by CO (CO‐SCR) in a wide operating temperature window, particularly in the presence of high O 2 concentration, remains a big challenge. Herein, guided by density functional theory (DFT) calculations, a catalyst is rationally developed with dual active centers consisting of both Co single‐atoms (SAs) and CoO x nanoclusters (NCs) co‐anchored on Ce 0.75 Zr 0.25 O 2 support (CZO), which show above 99.7% NO conversion and 100% N 2 selectivity at 250–400 °C under 5 vol% O 2 . DFT calculation and experimental results confirm a strong interaction among Co SAs, CoO x NCs, and CZO support. Co SAs enhance CO adsorption and accompany the oxygen vacancies (OVs) formation in CZO, while the CoO x NCs promote both NO conversion to nitrate intermediate and the breakage of the NO bond at OVs, thus synergistically boosting the N 2 formation.