Superatomic catalyst for efficient nitric oxide reduction using Al8O3 superatom-oxide framework

作     者：Kaidong Shen Jiuqi Yi Chang Xu Qiquan Luo Xiaojun Wu Jinlong Yang 

作者机构：Department of ChemistryAnhui University School of Chemistry and Materials SciencesUniversity of Science and Technology of China Institutes of Physical Science and Information TechnologyAnhui University Key Laboratory of Precision and Intelligent ChemistryUniversity of Science and Technology of China Innovation Center of Chemistry for Energy Materials (iChEM)University of Science and Technology of China 

出 版 物：《Science China Chemistry》 (中国科学:化学(英文版))

年 卷 期：2025年第68卷第5期

页      面：2096-2100页

核心收录：

学科分类：081705[工学-工业催化] 08[工学] 0817[工学-化学工程与技术] 

基　　金：supported by the National Natural Science Foundation of China (22103001, U21A20317) the Natural Science Foundation of Anhui Province (2108085QB64) the Fundamental Research Funds for the Central Universities (20720220009) 

主　　题：superatomic catalyst cluster-assembling nitric oxide reduction first principles calculation 

摘      要：For cluster catalysts,reducing their size to single atoms gives rise to precise and high-selective catalytic performance,at the cost of losing some ***,the entirety with atom-like electronic shells and fine-tunable properties as clusters,are promising candidates for cluster ***,we predicted a superatom-assembled two-dimension Al8O3superatom-oxide framework（SOF） using first principles calculation,where the Al8core comprises two 8-electron Al4superatoms and further linked by oxygen atoms in a graphene-like lattice,resulting in porous and stable *** Al8O3-SOF serves as an efficient superatomic catalyst for nitric oxide（NO） reduction reaction,where the Al4superatomic unit acts cohesively as the active site throughout the catalytic process and its superatomic P orbital plays an important role in activating NO ***,the catalytic activity of Al8O3-SOF increases when the two central Al atoms of the Al8core are replaced by Ga atoms,reducing the limiting potential to -0.48 V comparable to that of the reported Pt（100）.Our work proposes a novel series of superatomic catalysts and reveals the superatomic behavior in the catalytic process,providing references for the development of efficient heterogeneous catalysts.