Single-Atom Catalysis

The Focus Group on Single-Atom Catalysis involves Hans Fischer Senior Fellow Prof. Tao Zhang (Dalian Institute of Chemical Physics, Chinese Academy of Sciences) and his host Prof. Fritz E. Kühn (TUM School of Natural Sciences, Professorship of Molecular Catalysis).

The emergence of single-atom catalysts (SACs), first proposed in 2011 by Tao Zhang and coworkers, marks the downsizing of nanocatalysis to an atomic level. Such catalysts, featuring isolated metal species ligated on defined solid supports, maximizing the metal’s atomic efficiency and providing both uniform and well-defined active sites, can exist now in many coordination environments. Accordingly, it should be possible, starting both from “classical” homogeneous (molecular) catalysts by synthesizing appropriate precursor molecules and from “classical” surface chemistry, to engineer active atomic sites on a very well defined and appropriate support surface.

The team will focus on rationally designing the synthesis of uniform SACs with excellent catalytic activities. The structure-performance relationship and dynamic evolution of the active sites at an atomic scale is to be investigated, which will significantly accelerate the progress in the use of SACs to bridge molecularly defined chemistry, now usually dome in solution and heterogeneous surface chemistry, based on novel single atom-based activity centers.

Despite intensifying efforts to create and strengthen interdisciplinary research, most research topics as well as researcher get increasingly specialized. The team aims to provide trained researchers who are able to handle both molecular based solution chemistry and surface chemistry, focusing on the novel SAC concept. Principles, established for highly selective but also usually sensitive and short-lived homogeneous catalyst systems will be transferred to much more stable SACs to combine the advantages of homogeneous and heterogeneous catalysis in an unprecedented way.

TUM-IAS funded doctoral candidate:

Ana Rita De Sousa Coelho, Professorship of Molecular Catalysis

Publications by the Focus Group

2025

Cao, Liru; Wei, Fenfei; Chen, Yang; Pan, Xiaoli; Cao, Hongchen; Su, Yang; Zhao, Yang; Chen, Dali; Chai, Yicong; Chen, Lulu; Lin, Jian; Lin, Sen; Wang, Xiaodong; Fu, Xianzhi; Zhang, Tao: Atomic Coordination Editing Achieves Ultraproductive Single-Atom Catalysts with Ultralow Loadings. Journal of the American Chemical Society 147 (42), 2025, 38752-38761 mehr…
Chai, Yicong; Wei, Fenfei; Cao, Liru; Wang, Xiaodong; Lin, Sen; Lin, Jian; Zhang, Tao: Peripheral effect promotes single-atom catalysis. Coordination Chemistry Reviews 536, 2025, 216649 mehr…
Du, Pengfei; Zhang, Yafeng; Qi, Rui; Gu, Qingqing; Xu, Xiaoyan; Wang, Aiqin; Zhu, Beien; Yang, Bing; Zhang, Tao: Domino Effect of Catalysis: Coherence between Reaction Network and Catalyst Restructuring Accelerating Surface Carburization for CO2 Hydrogenation. Journal of the American Chemical Society 147 (23), 2025, 19622-19631 mehr…
Guo, Yalin; Liang, Jinxia; Huang, Yike; Yang, Jingyi; Zhang, Qian; Wang, Aiqin; Qiao, Botao; Li, Jun; Zhang, Tao: Covalent and Strong Metal–Support Interactions for Robust Single-Atom Catalysts. Accounts of Chemical Research 58 (15), 2025, 2440-2453 mehr…
Ji, Jianwei; Zhu, Wenqing; Zhang, Bo; Skagfjörd Reinhold, Julian; Wang, Aiqin; Zhang, Tao: Synthesis of bio-based N-containing compounds from biomass. National Science Review 12 (11), 2025 mehr…
Jiang, Xunzhu; Wu, Xianhong; Lv, Mingyue; Pan, Xiaoli; Wang, Hua; Li, Chenyang; Chen, Meixin; Chen, Wei; Zhang, Bo; Yu, Guangtao; Wu, Zhong-Shuai; Qiao, Botao; Liu, Bin; Kühn, Fritz E.; Zhang, Tao: "Suspended" Single Rhenium Atoms on Nickel Oxide for Efficient Electrochemical Oxidation of Glucose. Journal of the American Chemical Society 147 (6), 2025, 4886-4895 mehr…
Kang, Leilei; Zhu, Beien; Gu, Qingqing; Duan, Xinyi; Ying, Lei; Qi, Guodong; Xu, Jun; Li, Lin; Su, Yang; Xing, Yanan; Wang, Yanlong; Li, Gang; Li, Rengui; Gao, Yi; Yang, Bing; Liu, Xiao Yan; Wang, Aiqin; Zhang, Tao: Light-driven propane dehydrogenation by a single-atom catalyst under near-ambient conditions. Nature Chemistry 17 (6), 2025, 890-896 mehr…
Li, Yangyang; Yang, Jingyi; Qiao, Botao; Zhang, Tao: Size-dependent strong metal-support interaction modulation of Pt/CoFe2O4 catalysts. Chinese Journal of Catalysis 69, 2025, 292-302 mehr…
Lv, Zhuoyan; Ding, Yangming; Kang, Leilei; Li, Lin; Liu, Xiao Yan; Wang, Aiqin; Zhang, Tao: Light-enhanced direct epoxidation of propylene by molecular oxygen over CuO /TiO2 catalyst. Acta Physico-Chimica Sinica 41 (4), 2025, 100038 mehr…
Min, Xiang-Ting; Qiao, Botao; Wang, Aiqin; Zhang, Tao: From chaos to order: electron-rich single-atom intermetallic catalysts. Science China Chemistry 68 (9), 2025, 3918-3920 mehr…
Qiang, Qian; Ding, Yangming; Luo, Qi; Guo, Tenglong; Qu, Boquan; Tian, Shenglong; Yang, Huamei; Liu, Yanfang; Li, Changzhi; Zhang, Tao: Production of polysubstituted pyrroles from lignin β-O-4 models via a one-pot multicomponent reaction. International Journal of Biological Macromolecules 308, 2025, 142283 mehr…
Reinhold, Julian Skagfjörd; Zhu, Wenqing; Wang, Aiqin; Zhang, Bo; Zhang, Tao: Organometallic catalysts for lignin depolymerization. Journal of Organometallic Chemistry 1040, 2025, 123788 mehr…
Shi, Xianxian; Wen, Zhilin; Gu, Qingqing; Jiao, Long; Jiang, Hai-Long; Lv, Haifeng; Wang, Hengwei; Ding, Jiani; Lyons, Mason P.; Chang, Alvin; Feng, Zhenxing; Chen, Si; Lin, Yue; Xu, Xiaoyan; Du, Pengfei; Xu, Wenlong; Sun, Mei; Li, Yin; Yang, Bing; Zhang, Tao; Wu, Xiaojun; Lu, Junling: Metal–support frontier orbital interactions in single-atom catalysis. Nature 640 (8059), 2025, 668-675 mehr…
Su, Wentao; Tian, Shenglong; Yang, Huamei; Li, Changzhi; Zhang, Tao: Refining lignin into aromatic nitrogen-heterocyclic compounds: Sustainable avenue toward value-added chemicals. Chinese Journal of Catalysis 78, 2025, 25-46 mehr…
Wang, Jiuyi; Shen, Zheng; Chatir, El Mehdi; Chen, Yusen; Wang, Weijue; Zhuo, Hongying; Yang, Xiaofeng; Liu, Guodong; Li, Xuning; Huang, Yanqiang; Zhang, Tao: Unveiling the Key Magnetic Factors Governing Efficient Ortho-Para Hydrogen Conversion on Superparamagnetic Iron Oxide. Energy & Fuels 39 (49), 2025, 23448-23457 mehr…
Wang, Jiuyi; Yue, Caizhen; zhao, Jian; Zhang, Xiong; Wang, Shifu; Shen, Zheng; Yin, Nan; Yang, Xiaofeng; Liu, Guodong; Li, Xuning; Huang, Yanqiang; Zhang, Tao: Doping-induced Structural Transformations in Maghemite for Enhanced Ortho-Para Hydrogen Conversion. Catalysis Today 452, 2025, 115243 mehr…
Wang, Jiuyi; Yue, Caizhen; zhao, Jian; Zhang, Xiong; Wang, Shifu; Shen, Zheng; Yin, Nan; Yang, Xiaofeng; Liu, Guodong; Li, Xuning; Huang, Yanqiang; Zhang, Tao: Doping-induced Structural Transformations in Maghemite for Enhanced Ortho-Para Hydrogen Conversion. Catalysis Today 452, 2025, 115243 mehr…
Wang, Qi; Gu, Qingqing; Wang, Aiqin; Yang, Bing; Zhang, Tao: Crystal Facet Enhanced Dynamic Stability and Reactivity of Undercoordinated Pt1-TiO2 Single Atom Species for Methane Oxidation. The Journal of Physical Chemistry Letters 16 (23), 2025, 5887-5896 mehr…
Wang, Yichao; Cao, Hongchen; Yang, Shiwen; Zhang, Leilei; Wang, Rui; Wang, Aiqin; Zhang, Tao: The decarboxylative and dehydrogenative coupling of formate: from anisyl formate to a high value-added diamine. Chemical Communications 61 (34), 2025, 6308-6311 mehr…
Wang, Yichao; Zhang, Leilei; Pan, Xiaoli; Wang, Aiqin; Zhang, Tao: Iron carbide-catalyzed deoxygenative coupling of benzyl alcohols toward bibenzyls under hydrogen atmosphere. Chinese Journal of Catalysis 71, 2025, 179-186 mehr…
Wang, Zhen; Ying, Lei; Xu, Weibin; Zhu, Beien; Huang, Chuande; Wu, Pengfei; Gu, Qingqing; Yang, Bing; Lin, Jian; Gao, Yi; Wang, Xiaodong; Zhang, Tao: Aunano-Fe1 tandem catalysis for promoted methane conversion to acetic acid by O2 oxidation. Applied Catalysis B: Environment and Energy 378, 2025, 125632 mehr…
Yu, Qi; Wang, Shifu; Yang, Xiaobo; Li, Xiyu; Chen, Meixin; Wang, Weijue; Li, Xuning; Huang, Yanqiang; Zhang, Tao: Monitoring the in-situ generated Ir1Sn single atom alloy for efficient CO2 electroreduction via rapid freeze-quench Mössbauer spectroscopy. Materials Today Energy 51, 2025, 101901 mehr…
Zeng, Yaqiong; Zhao, Jian; Wang, Shifu; Wang, Weijue; Lu, Ying-Rui; Xi, Shibo; Xu, Wei; Yoda, Yoshitaka; Masuda, Ryo; Li, Xuning; Huang, Yanqiang; Liu, Bin; Zhang, Tao: Unraveling the Dynamic Low-Spin State Evolution of Single-Fe-Atom Sites for Efficient CO 2 Electroreduction. Journal of the American Chemical Society, 2025 mehr…
Zhang, Leilei; Yang, Xiaofeng; Lin, Jian; Li, Xuning; Liu, Xiaoyan; Qiao, Botao; Wang, Aiqin; Zhang, Tao: On the Coordination Environment of Single-Atom Catalysts. Accounts of Chemical Research 58 (12), 2025, 1878-1892 mehr…
Zhang, Li; Huang, Yike; Wang, Yuehan; Wang, Zhen; Huang, Chuande; Yang, Xiaofeng; Qiao, Botao; Wang, Xiaodong; Zhang, Tao: Enzyme-Mimicking Copper Single-Atom Catalyst for Selective Oxidation of Methane to Liquid Oxygenates. Journal of the American Chemical Society 147 (32), 2025, 29496-29504 mehr…
Zhang, Li; Huang, Yike; Wang, Yuehan; Wang, Zhen; Huang, Chuande; Yang, Xiaofeng; Qiao, Botao; Wang, Xiaodong; Zhang, Tao: Enzyme-Mimicking Copper Single-Atom Catalyst for Selective Oxidation of Methane to Liquid Oxygenates. Journal of the American Chemical Society 147 (32), 2025, 29496-29504 mehr…
Zhao, Jia; Chen, Yang; Liu, Di; Fai Ip, Weng; Lin, Jian; Wang, Xiaodong; Lin, Sen; Fu, Xianzhi; Zhang, Tao: “Outside‐in” Design of Single‐Atom Catalysts: Linking Specific Peripheral Geometry to Defined CO2 Reduction Performance. Angewandte Chemie International Edition 64 (34), 2025 mehr…
Zhao, Xin; Li, Changzhi; Wen, Jie; Qiang, Qian; Shen, Zirong; Yu, Haipeng; Zhou, Xin; Yue, Fengxia; Fang, Ruiqi; Li, Yingwei; Zhang, Tao: Catalytic refining lignin into toluene over atomically dispersed Cu/Ni dual sites. Nature Communications 16 (1), 2025 mehr…
Zhou, Zhitong; Guan, Weixiang; Pan, Xiaoli; Wang, Aiqin; Zhang, Tao: Synthesis of Pyrazines from Biomass-Derived Vicinal Diols Using Ammonia over Heterogeneous Pt/CeO2/Al2O3 Catalysts. ACS Catalysis 15 (7), 2025, 5664-5673 mehr…
Zhou, Zhitong; Guan, Weixiang; Pan, Xiaoli; Zhang, Shengxin; Su, Yang; Wang, Aiqin; Zhang, Tao: Ru-Co single-atom alloy catalysts for efficient amination of alcohols: A synergistic effect. Chinese Journal of Catalysis 75, 2025, 49-58 mehr…

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