Liu, L. & Corma, A. Metal catalysts for heterogeneous catalysis: from single atoms to nanoclusters and nanoparticles. Chem. Rev. 118, 4981–5079 (2018).
Google Scholar
Boudart, M. in Advances in Catalysis, Vol. 20 (eds Eley, D. D., Pines, H. & Weisz, P. B.) 153–166 (Academic Press, 1969).
Boudart, M. Heterogeneous catalysis by metals. J. Mol. Catal. 30, 27–38 (1985).
Google Scholar
Schlögl, R. Heterogeneous catalysis. Angew. Chem. Int. Ed. 54, 3465–3520 (2015).
Google Scholar
Kolle, J. M., Fayaz, M. & Sayari, A. Understanding the effect of water on CO2 adsorption. Chem. Rev. 121, 7280–7345 (2021).
Google Scholar
Astruc, D. Introduction: nanoparticles in catalysis. Chem. Rev. 120, 461–463 (2020).
Google Scholar
Bennett, T. D., Coudert, F.-X., James, S. L. & Cooper, A. I. The changing state of porous materials. Nat. Mater. 20, 1179–1187 (2021).
Google Scholar
Li, Y. & Shen, W. Morphology-dependent nanocatalysts: rod-shaped oxides. Chem. Soc. Rev. 43, 1543–1574 (2014).
Google Scholar
Cao, S., Tao, F., Tang, Y., Li, Y. & Yu, J. Size- and shape-dependent catalytic performances of oxidation and reduction reactions on nanocatalysts. Chem. Soc. Rev. 45, 4747–4765 (2016).
Google Scholar
Tao, F. Synthesis, catalysis, surface chemistry and structure of bimetallic nanocatalysts. Chem. Soc. Rev. 41, 7977–7979 (2012).
Google Scholar
Taylor, K. J., Pettiette-Hall, C. L., Cheshnovsky, O. & Smalley, R. E. Ultraviolet photoelectron spectra of coinage metal clusters. J. Chem. Phys. 96, 3319–3329 (1992).
Google Scholar
Sitja, G. et al. Transition from molecule to solid state: reactivity of supported metal clusters. Nano Lett. 13, 1977–1982 (2013).
Google Scholar
Hackett, S. F. J. et al. High-activity, single-site mesoporous Pd/Al2O3 catalysts for selective aerobic oxidation of allylic alcohols. Angew. Chem. Int. Ed. 46, 8593–8596 (2007).
Google Scholar
Zhao, Y. et al. Oxygen evolution/reduction reaction catalysts: from in situ monitoring and reaction mechanisms to rational design. Chem. Rev. 123, 6257–6358 (2023).
Google Scholar
Vogt, C. & Weckhuysen, B. M. The concept of active site in heterogeneous catalysis. Nat. Rev. Chem. 6, 89–111 (2022).
Google Scholar
Guo, Y., Wang, M., Zhu, Q., Xiao, D. & Ma, D. Ensemble effect for single-atom, small cluster and nanoparticle catalysts. Nat. Catal. 5, 766–776 (2022).
Google Scholar
Li, X. et al. Advances in heterogeneous single-cluster catalysis. Nat. Rev. Chem. 7, 754–767 (2023).
Google Scholar
Rong, H., Ji, S., Zhang, J., Wang, D. & Li, Y. Synthetic strategies of supported atomic clusters for heterogeneous catalysis. Nat. Commun. 11, 5884 (2020).
Google Scholar
Tyo, E. C. & Vajda, S. Catalysis by clusters with precise numbers of atoms. Nat. Nanotechnol. 10, 577–588 (2015).
Google Scholar
Sun, L., Reddu, V. & Wang, X. Multi-atom cluster catalysts for efficient electrocatalysis. Chem. Soc. Rev. 51, 8923–8956 (2022).
Google Scholar
Qiao, B. et al. Single-atom catalysis of CO oxidation using Pt1/FeOx. Nat. Chem. 3, 634–641 (2011).
Google Scholar
Wang, A., Li, J. & Zhang, T. Heterogeneous single-atom catalysis. Nat. Rev. Chem. 2, 65–81 (2018).
Google Scholar
Kaiser, S. K., Chen, Z., Faust Akl, D., Mitchell, S. & Pérez-Ramírez, J. Single-atom catalysts across the periodic table. Chem. Rev. 120, 11703–11809 (2020).
Google Scholar
Liu, Y. et al. Progress and challenges in structural, in situ and operando characterization of single-atom catalysts by X-ray based synchrotron radiation techniques. Chem. Soc. Rev. 53, 11850–11887 (2024).
Google Scholar
Ding, J. et al. Atomic high-spin cobalt(II) center for highly selective electrochemical CO reduction to CH3OH. Nat. Commun. 14, 6550 (2023).
Google Scholar
Ding, J. et al. A hierarchical monolithic cobalt-single-atom electrode for efficient hydrogen peroxide production in acid. Catal. Sci. Technol. 12, 2416–2419 (2022).
Google Scholar
Li, Y. et al. Local spin-state tuning of iron single-atom electrocatalyst by S-coordinated doping for kinetics-boosted ammonia synthesis. Adv. Mater. 34, 2202240 (2022).
Google Scholar
Ding, J. et al. Asymmetrically coordinated cobalt single atom on carbon nitride for highly selective photocatalytic oxidation of CH4 to CH3OH. Chem 9, 1017–1035 (2023).
Google Scholar
Yao, L. et al. Unlocking the potential for methanol synthesis via electrochemical CO2 reduction using CoPc-based molecular catalysts. ACS Nano 18, 21623–21632 (2024).
Google Scholar
Ren, X. et al. In-situ spectroscopic probe of the intrinsic structure feature of single-atom center in electrochemical CO/CO2 reduction to methanol. Nat. Commun. 14, 3401 (2023).
Google Scholar
Liu, S. et al. Elucidating the electrocatalytic CO2 reduction reaction over a model single-atom nickel catalyst. Angew. Chem. Int. Ed. 59, 798–803 (2020).
Google Scholar
Yang, H. B. et al. Atomically dispersed Ni(I) as the active site for electrochemical CO2 reduction. Nat. Energy 3, 140–147 (2018).
Google Scholar
Yang, H. B. et al. Identification of non-metal single atomic phosphorus active sites for the CO2 reduction reaction. EES Catal. 1, 774–783 (2023).
Google Scholar
Zeng, Z. et al. Orbital coupling of hetero-diatomic nickel-iron site for bifunctional electrocatalysis of CO2 reduction and oxygen evolution. Nat. Commun. 12, 4088 (2021).
Google Scholar
Chen, Y. et al. Single-atom catalysts: synthetic strategies and electrochemical applications. Joule 2, 1242–1264 (2018).
Google Scholar
Gawande, M. B., Fornasiero, P. & Zbořil, R. Carbon-based single-atom catalysts for advanced applications. ACS Catal. 10, 2231–2259 (2020).
Google Scholar
Liu, L., Yung, K.-F., Yang, H. & Liu, B. Emerging single-atom catalysts in the detection and purification of contaminated gases. Chem. Sci. 15, 6285–6313 (2024).
Google Scholar
Zhang, J. et al. Competitive adsorption: reducing the poisoning effect of adsorbed hydroxyl on Ru single-atom site with SnO2 for efficient hydrogen evolution. Angew. Chem. Int. Ed. 61, e202209486 (2022).
Google Scholar
Liu, L. & Zheng, S. Advancements in single atom catalysts for electrocatalytic nitrate reduction reaction. ChemCatChem 16, e202301641 (2024).
Google Scholar
Wang, Z. et al. Simulated solar light driven photothermal catalytic purification of toluene over iron oxide supported single atom Pt catalyst. Appl. Catal. B Environ. 298, 120612 (2021).
Google Scholar
Pan, Y. et al. Regulating the coordination structure of single-atom Fe-NxCy catalytic sites for benzene oxidation. Nat. Commun. 10, 4290 (2019).
Google Scholar
Li, X., Huang, Y. & Liu, B. Catalyst: single-atom catalysis: directing the way toward the nature of catalysis. Chem 5, 2733–2735 (2019).
Google Scholar
Zhang, T. et al. Regulating electron configuration of single Cu sites via unsaturated N,O-coordination for selective oxidation of benzene. Nat. Commun. 13, 6996 (2022).
Google Scholar
An, Q., Chang, L., Pan, H. & Zuo, Z. Ligand-to-metal charge transfer (LMCT) catalysis: harnessing simple cerium catalysts for selective functionalization of inert C–H and C–C bonds. Acc. Chem. Res. 57, 2915–2927 (2024).
Google Scholar
Liu, J. et al. Ligand–metal charge transfer induced via adjustment of textural properties controls the performance of single-atom catalysts during photocatalytic degradation. ACS Appl. Mater. Interfaces 13, 25858–25867 (2021).
Google Scholar
May, A. M. & Dempsey, J. L. A new era of LMCT: leveraging ligand-to-metal charge transfer excited states for photochemical reactions. Chem. Sci. 15, 6661–6678 (2024).
Google Scholar
Vilé, G. et al. A stable single-site palladium catalyst for hydrogenations. Angew. Chem. Int. Ed. 54, 11265–11269 (2015).
Google Scholar
Ji, S. et al. Chemical synthesis of single atomic site catalysts. Chem. Rev. 120, 11900–11955 (2020).
Google Scholar
Liu, L. et al. Construction and identification of highly active single-atom Fe1-NC catalytic site for electrocatalytic nitrate reduction. Appl. Catal. B Environ. 323, 122181 (2023).
Google Scholar
Chen, K., Zhang, N., Wang, F., Kang, J. & Chu, K. Main-group indium single-atom catalysts for electrocatalytic NO reduction to NH3. J. Mater. Chem. A 11, 6814–6819 (2023).
Google Scholar
Tang, H., Ma, B., Bian, Z. & Wang, H. Selective dechlorination degradation of chlorobenzenes by dual single-atomic Fe/Ni catalyst with M-N/M-O active sites synergistic. J. Hazard. Mater. 443, 130315 (2023).
Google Scholar
Chen, G., Zhong, H. & Feng, X. Active site engineering of single-atom carbonaceous electrocatalysts for the oxygen reduction reaction. Chem. Sci. 12, 15802–15820 (2021).
Google Scholar
Wang, X. et al. Atomically dispersed pentacoordinated-zirconium catalyst with axial oxygen ligand for oxygen reduction reaction. Angew. Chem. Int. Ed. 61, e202209746 (2022).
Google Scholar
Chen, G. et al. Highly accessible and dense surface single metal FeN4 active sites for promoting the oxygen reduction reaction. Energy Environ. Sci. 15, 2619–2628 (2022).
Google Scholar
Hou, Y. et al. Atomically dispersed nickel–nitrogen–sulfur species anchored on porous carbon nanosheets for efficient water oxidation. Nat. Commun. 10, 1392 (2019).
Google Scholar
Zhang, J. et al. Regulating Co–O covalency to manipulate mechanistic transformation for enhancing activity/durability in acidic water oxidation. Chem. Sci. 15, 17900–17911 (2024).
Google Scholar
Zhang, W., Fu, Q., Luo, Q., Sheng, L. & Yang, J. Understanding single-atom catalysis in view of theory. JACS Au 1, 2130–2145 (2021).
Google Scholar
Zhang, T., Walsh, A. G., Yu, J. & Zhang, P. Single-atom alloy catalysts: structural analysis, electronic properties and catalytic activities. Chem. Soc. Rev. 50, 569–588 (2021).
Google Scholar
Giulimondi, V., Mitchell, S. & Pérez-Ramírez, J. Challenges and opportunities in engineering the electronic structure of single-atom catalysts. ACS Catal. 13, 2981–2997 (2023).
Google Scholar
Zheng, W. et al. Atomically defined undercoordinated active sites for highly efficient CO2 electroreduction. Adv. Funct. Mater. 30, 1907658 (2020).
Google Scholar
Giulimondi, V. et al. Evidence of bifunctionality of carbons and metal atoms in catalyzed acetylene hydrochlorination. Nat. Commun. 14, 5557 (2023).
Google Scholar
Kaiser, S. K. et al. Performance descriptors of nanostructured metal catalysts for acetylene hydrochlorination. Nat. Nanotechnol. 17, 606–612 (2022).
Google Scholar
Poier, D. et al. Ligand-induced activation of single-atom palladium heterogeneous catalysts for cross-coupling reactions. ACS Nano 19, 1424–1432 (2025).
Google Scholar
Mitchell, S. & Pérez-Ramírez, J. Atomically precise control in the design of low-nuclearity supported metal catalysts. Nat. Rev. Mater. 6, 969–985 (2021).
Google Scholar
Ding, J. et al. Circumventing CO2 reduction scaling relations over the heteronuclear diatomic catalytic pair. J. Am. Chem. Soc. 145, 11829–11836 (2023).
Google Scholar
Wang, Q. et al. Atomic metal–non-metal catalytic pair drives efficient hydrogen oxidation catalysis in fuel cells. Nat. Catal. 6, 916–926 (2023).
Google Scholar
Wang, Q., Cheng, Y., Yang, H. B., Su, C. & Liu, B. Integrative catalytic pairs for efficient multi-intermediate catalysis. Nat. Nanotechnol. 19, 1442–1451 (2024).
Google Scholar
Sharma, R. K., Jena, M. K., Minhas, H. & Pathak, B. Machine-learning-assisted screening of nanocluster electrocatalysts: mapping and reshaping the activity volcano for the oxygen reduction reaction. ACS Appl. Mater. Interfaces 16, 63589–63601 (2024).
Google Scholar
Li, X. et al. Engineering local coordination and electronic structures of dual-atom catalysts. ACS Nano 19, 17114–17139 (2025).
Google Scholar
Cao, P. et al. Breaking symmetry for better catalysis: insights into single-atom catalyst design. Chem. Soc. Rev. 54, 3848–3905 (2025).
Google Scholar
Zhang, N. et al. A supported Pd2 dual-atom site catalyst for efficient electrochemical CO2 reduction. Angew. Chem. Int. Ed. 60, 13388–13393 (2021).
Google Scholar
Wang, Y. et al. Synergistic Fe−Se atom pairs as bifunctional oxygen electrocatalysts boost low-temperature rechargeable Zn-Air battery. Angew. Chem. Int. Ed. 62, e202219191 (2023).
Google Scholar
Wang, Y. et al. Oxygen-bridged long-range dual sites boost ethanol electrooxidation by facilitating C–C bond cleavage. Nano Lett. 23, 8194–8202 (2023).
Google Scholar
Li, W.-H., Yang, J. & Wang, D. Long-range interactions in diatomic catalysts boosting electrocatalysis. Angew. Chem. Int. Ed. 61, e202213318 (2022).
Google Scholar
Ding, J. et al. Unraveling dynamic structural evolution of single atom catalyst via in situ surface-enhanced infrared absorption spectroscopy. J. Am. Chem. Soc. 147, 9601–9609 (2025).
Google Scholar
Ding, J. et al. Room-temperature chemoselective hydrogenation of nitroarene over atomic metal–nonmetal catalytic pair. Adv. Mater. 36, 2306480 (2024).
Google Scholar
Chen, Y. et al. Tuning the inter-metal interaction between Ni and Fe atoms in dual-atom catalysts to boost CO2 electroreduction. Angew. Chem. Int. Ed. 63, e202411543 (2024).
Google Scholar
Sun, H. et al. Atomic metal–support interaction enables reconstruction-free dual-site electrocatalyst. J. Am. Chem. Soc. 144, 1174–1186 (2022).
Google Scholar
Cao, L., Liu, X., Shen, X., Wu, D. & Yao, T. Uncovering the nature of active sites during electrocatalytic reactions by in situ synchrotron-based spectroscopic techniques. Acc. Chem. Res. 55, 2594–2603 (2022).
Google Scholar
Ni, J. et al. Atomic Co─P catalytic pair drives efficient electrochemical nitrate reduction to ammonia. Adv. Energy Mater. 14, 2400065 (2024).
Google Scholar
Li, N. et al. Fullerene as a probe molecule for single-atom oxygen reduction electrocatalysts. Chem. Commun. 60, 11964–11967 (2024).
Google Scholar
Li, Z. et al. Asymmetric coordination of heterogeneous Fe-Se dual-atom sites boosts CO2 electroreduction. Adv. Funct. Mater. 34, 2410552 (2024).
Google Scholar
Huang, X., Wu, S., Xiao, Z., Zhi, L. & Wang, B. Atomically dispersed nickel-bismuth dual-atom sites for high rate electrochemical CO2 reduction. Nano Today 59, 102477 (2024).
Google Scholar
Jing, C. et al. Electrocatalyst with dynamic formation of the dual-active site from the dual pathway observed by in situ Raman spectroscopy. ACS Catal. 12, 10276–10284 (2022).
Google Scholar
Wei, J. et al. Probing the oxygen reduction reaction intermediates and dynamic active site structures of molecular and pyrolyzed Fe–N–C electrocatalysts by in situ Raman spectroscopy. ACS Catal. 12, 7811–7820 (2022).
Google Scholar
Ding, J. et al. A tin-based tandem electrocatalyst for CO2 reduction to ethanol with 80% selectivity. Nat. Energy 8, 1386–1394 (2023).
Google Scholar
Teng, Z. et al. Asymmetric photooxidation of glycerol to hydroxypyruvic acid over Rb–Ir catalytic pairs on poly(heptazine imides). Nat. Nanotechnol. 20, 815–824 (2025).
Google Scholar
Jia, G., Zhang, Y., Yu, J. C. & Guo, Z. Asymmetric atomic dual-sites for photocatalytic CO2 reduction. Adv. Mater. 36, 2403153 (2024).
Google Scholar
Gloag, L., Somerville, S. V., Gooding, J. J. & Tilley, R. D. Co-catalytic metal–support interactions in single-atom electrocatalysts. Nat. Rev. Mater. 9, 173–189 (2024).
Google Scholar
Hai, X. et al. Geminal-atom catalysis for cross-coupling. Nature 622, 754–760 (2023).
Google Scholar
Wong, M.-K., Foo, J. J., Loh, J. Y. & Ong, W.-J. Leveraging dual-atom catalysts for electrocatalysis revitalization: Exploring the structure-performance correlation. Adv. Energy Mater. 14, 2303281 (2024).
Google Scholar
Wang, X. et al. p-d Orbital hybridization induced by asymmetrical FeSn dual atom sites promotes the oxygen reduction reaction. J. Am. Chem. Soc. 146, 21357–21366 (2024).
Google Scholar
Wang, B. et al. A general metal ion recognition strategy to mediate dual-atomic-site catalysts. J. Am. Chem. Soc. 146, 24945–24955 (2024).
Google Scholar
Wang, L., Li, J., Ji, S., Xiong, Y. & Wang, D. Microenvironment engineering of covalent organic framework based single/dual-atom catalysts toward sustainable energy conversion and storage. Energy Environ. Sci. 17, 8482–8528 (2024).
Google Scholar
Li, L., Yuan, K. & Chen, Y. Breaking the scaling relationship limit: from single-atom to dual-atom catalysts. Acc. Mater. Res. 3, 584–596 (2022).
Google Scholar
Huang, F. et al. Low-temperature acetylene semi-hydrogenation over the Pd1–Cu1 dual-atom catalyst. J. Am. Chem. Soc. 144, 18485–18493 (2022).
Google Scholar
Sun, D., Bi, Q., Deng, M., Jia, B. & Huang, F. Atomically dispersed Pd–Ru dual sites in an amorphous matrix towards efficient phenylacetylene semi-hydrogenation. Chem. Commun. 57, 5670–5673 (2021).
Google Scholar
Gao, R. et al. Pd/Fe2O3 with electronic coupling single-site Pd–Fe pair sites for low-temperature semihydrogenation of alkynes. J. Am. Chem. Soc. 144, 573–581 (2022).
Google Scholar
Greenhalgh, M. D., Jones, A. S. & Thomas, S. P. Iron-catalysed hydrofunctionalisation of alkenes and alkynes. ChemCatChem 7, 190–222 (2015).
Google Scholar
Zhong, D.-C., Wang, Y.-C., Wang, M. & Lu, T.-B. Precise synthesis of dual-atom catalysts for better understanding the enhanced catalytic performance and synergistic mechanism. Acc. Chem. Res. 58, 1379–1391 (2025).
Google Scholar
Wang, H. et al. Asymmetric polarization modulation of d–p hybridization-enhanced bidirectional sulfur redox kinetics with heteronuclear dual-atom catalysts. ACS Nano 18, 33405–33417 (2024).
Google Scholar
Liu, J., Xu, H., Zhu, J. & Cheng, D. Understanding the pathway switch of the oxygen reduction reaction from single- to double-/triple-atom catalysts: a dual channel for electron acceptance–backdonation. JACS Au 3, 3031–3044 (2023).
Google Scholar
Gholinejad, M., Khosravi, F., Afrasi, M., Sansano, J. M. & Nájera, C. Applications of bimetallic PdCu catalysts. Catal. Sci. Technol. 11, 2652–2702 (2021).
Google Scholar
Zhang, L., Zhou, M., Wang, A. & Zhang, T. Selective hydrogenation over supported metal catalysts: from nanoparticles to single atoms. Chem. Rev. 120, 683–733 (2020).
Google Scholar
Tian, S. et al. Dual-atom Pt heterogeneous catalyst with excellent catalytic performances for the selective hydrogenation and epoxidation. Nat. Commun. 12, 3181 (2021).
Google Scholar
Fu, J. et al. Synergistic effects for enhanced catalysis in a dual single-atom catalyst. ACS Catal. 11, 1952–1961 (2021).
Google Scholar
Wang, B. et al. Synergy of heterogeneous Co/Ni dual atoms enabling selective C–O bond scission of lignin coupling with in-situ N-functionalization. J. Energy Chem. 92, 16–25 (2024).
Google Scholar
Zhang, J. et al. Mn−Ce symbiosis: Nanozymes with multiple active sites facilitate scavenging of reactive oxygen species (ROS) based on electron transfer and confinement anchoring. Angew. Chem. Int. Ed. 64, e202416686 (2025).
Google Scholar
Kang, X. et al. Multi-catalytic active site biochar-based catalysts for glucose isomerized to fructose: experiments and density functional theory study. Adv. Compos. Hybrid Mater. 7, 54 (2024).
Google Scholar
Sun, B. et al. Revealing the active sites in atomically dispersed multi-metal–nitrogen–carbon catalysts. Adv. Funct. Mater. 34, 2315862 (2024).
Google Scholar
Guan, G. et al. Atomic cobalt metal centers with asymmetric N/B-coordination for promoting oxygen reduction reaction. Adv. Funct. Mater. 34, 2408111 (2024).
Google Scholar
Wang, C. et al. Structural regulation of Au-Pt bimetallic aerogels for catalyzing the glucose cascade reaction. Adv. Mater. 36, 2405200 (2024).
Google Scholar
Zhang, Q. et al. Boosting the proton-coupled electron transfer via Fe−P atomic pair for enhanced electrochemical CO2 reduction. Angew. Chem. Int. Ed. 62, e202311550 (2023).
Google Scholar
Wang, L. et al. Single-atom catalysts with metal-acid synergistic effect toward hydrodeoxygenation tandem reactions. Chem Catal. 3, 100483 (2023).
Google Scholar
Lu, G.-P. et al. Insights into the route of 5-hydroxymethylfurfural hydrodeoxygenation to 2,5-dimethylfuran over N-doped carbon anchored CoMo bimetallic catalyst. Appl. Catal. A Gen. 661, 119240 (2023).
Google Scholar
Xing, Y. et al. Continuous-flow solution plasma for the atom-economic synthesis of single/dual-atom catalysts. Adv. Funct. Mater. 34, 2407276 (2024).
Google Scholar
Zhu, K. et al. Recent progress in biomass-derived single-atom catalysts for environmental remediation. Coord. Chem. Rev. 519, 216110 (2024).
Google Scholar
Liu, W.-J. et al. Engineering of local coordination microenvironment in single-atom catalysts enabling sustainable conversion of biomass into a broad range of amines. Adv. Mater. 36, 2305924 (2024).
Google Scholar
Wu, J. et al. Research progress of dual-atom site catalysts for photocatalysis. Nanoscale 16, 9169–9185 (2024).
Google Scholar
Zang, Y. et al. Activating dual atomic electrocatalysts for the nitric oxide reduction reaction through the P/S element. Mater. Horiz. 10, 2160–2168 (2023).
Google Scholar
Martín, A. J., Mitchell, S., Mondelli, C., Jaydev, S. & Pérez-Ramírez, J. Unifying views on catalyst deactivation. Nat. Catal. 5, 854–866 (2022).
Google Scholar
Chen, Z. et al. Unraveling the origin of sulfur-doped Fe-N-C single-atom catalyst for enhanced oxygen reduction activity: effect of iron spin-state tuning. Angew. Chem. Int. Ed. 60, 25404–25410 (2021).
Google Scholar
Wang, X.-Y. et al. Single-atom iron catalyst as an advanced redox mediator for anodic oxidation of organic electrosynthesis. Angew. Chem. Int. Ed. 63, e202404295 (2024).
Google Scholar
Lang, Z. et al. Destabilization of single-atom catalysts: characterization, mechanisms, and regeneration strategies. Adv. Mater. 37, 2418942 (2025).
Google Scholar
Li, R., Zhao, J., Liu, B. & Wang, D. Atomic distance engineering in metal catalysts to regulate catalytic performance. Adv. Mater. 36, 2308653 (2024).
Google Scholar
Wu, L., Chen, Y., Shao, C., Wang, L. & Li, B. Engineering synergetic Fe-Co atomic pairs anchored on porous carbon for enhanced oxygen reduction reaction. Adv. Funct. Mater. 34, 2408257 (2024).
Google Scholar
Pu, T. et al. Dual atom catalysts for energy and environmental applications. Angew. Chem. Int. Ed. 62, e202305964 (2023).
Google Scholar
Lin, X. et al. Machine learning-assisted dual-atom sites design with interpretable descriptors unifying electrocatalytic reactions. Nat. Commun. 15, 8169 (2024).
Google Scholar
Boonpalit, K., Wongnongwa, Y., Prommin, C., Nutanong, S. & Namuangruk, S. Data-driven discovery of graphene-based dual-atom catalysts for hydrogen evolution reaction with graph neural network and DFT calculations. ACS Appl. Mater. Interfaces 15, 12936–12945 (2023).
Google Scholar
Ding, J. et al. High-throughput screening of dual-atom catalysts for methane combustion: a combined density functional theory and machine-learning study. Adv. Funct. Mater. 35, 2414145 (2025).
Google Scholar
Chowdhury, C., Karthikraja, E. & Subramanian, V. DFT and machine learning guided investigation into the design of new dual-atom catalysts based on α-2 graphyne. Phys. Chem. Chem. Phys. 26, 25143–25155 (2024).
Google Scholar
Suvarna, M. et al. Active learning streamlines development of high performance catalysts for higher alcohol synthesis. Nat. Commun. 15, 5844 (2024).
Google Scholar
Huang, M. et al. Computational single-atom catalyst database empowers the machine learning assisted design of high-performance catalysts. J. Phys. Chem. C 129, 5043–5053 (2025).
Google Scholar
Xie, E. & Wang, X. Fine-tuning dual single-atom metal sites on graphene toward enhanced oxygen reduction reaction activity. J. Phys. Chem. Lett. 14, 9392–9402 (2023).
Google Scholar
Yu, Q. et al. AI in single-atom catalysts: a review of design and applications. J. Mater. Inform. 5, 9 (2025).
Google Scholar
Wan, X. et al. Machine-learning-accelerated catalytic activity predictions of transition metal phthalocyanine dual-metal-site catalysts for CO2 reduction. J. Phys. Chem. Lett. 12, 6111–6118 (2021).
Google Scholar
Luo, Y. et al. Machine-learning-accelerated screening of double-atom/cluster electrocatalysts for the oxygen reduction reaction. J. Phys. Chem. C 127, 20372–20384 (2023).
Google Scholar
Ge, X. et al. Atomic design of alkyne semihydrogenation catalysts via active learning. J. Am. Chem. Soc. 146, 4993–5004 (2024).
Google Scholar
Yang, J. et al. Single-atom and dual-atom electrocatalysts: synthesis and applications. ChemPlusChem 88, e202300407 (2023).
Google Scholar
Liu, Y. et al. Strategies for achieving carbon neutrality: dual-atom catalysts in focus. Small 21, 2407313 (2025).
Google Scholar
Xu, H. et al. Constructing SiO2-supported atomically dispersed platinum catalysts with single-atom and atomic cluster dual sites to tame hydrogenation performance. JACS Au 5, 250–260 (2025).
Google Scholar
Zhang, J. & Huang, Y. General synthesis of a dual-atomic-site catalyst library. Sci. China Mater. 68, 679–680 (2025).
Google Scholar
Gu, J., Xu, Y. & Lu, J. Atom-precise low-nuclearity cluster catalysis: opportunities and challenges. ACS Catal. 13, 5609–5634 (2023).
Google Scholar
Chen, S. et al. Dehydrogenation of ammonia borane by platinum-nickel dimers: Regulation of heteroatom interspace boosts bifunctional synergetic catalysis. Angew. Chem. Int. Ed. 61, e202211919 (2022).
Google Scholar
Zhang, S., Wu, Y., Zhang, Y.-X. & Niu, Z. Dual-atom catalysts: controllable synthesis and electrocatalytic applications. Sci. China Chem. 64, 1908–1922 (2021).
Google Scholar
Hao, Q. et al. Nickel dual-atom sites for electrochemical carbon dioxide reduction. Nat. Synth. 1, 719–728 (2022).
Google Scholar
Zhao, S. et al. Cascade synthesis of Fe-N2-Fe dual-atom catalysts for superior oxygen catalysis. Angew. Chem. Int. Ed. 63, e202408914 (2024).
Google Scholar
Tang, B. et al. A Janus dual-atom catalyst for electrocatalytic oxygen reduction and evolution. Nat. Synth. 3, 878–890 (2024).
Google Scholar
Gao, Y., Liu, B. & Wang, D. Microenvironment engineering of single/dual-atom catalysts for electrocatalytic application. Adv. Mater. 35, 2209654 (2023).
Google Scholar
Gao, Y. & Wang, D. Atomically dispersed catalysts: precise synthesis, structural regulation, and structure–activity relationship. CCS Chem. 6, 833–855 (2024).
Google Scholar
Liu, L. et al. Exceptional CO2 hydrogenation to ethanol via precise single-atom Ir deposition on functional P islands. Angew. Chem. Int. Ed. 64, e202422744 (2025).
Google Scholar
Zhang, T. et al. Spatial configuration of Fe–Co dual-sites boosting catalytic intermediates coupling toward oxygen evolution reaction. Proc. Natl Acad. Sci. USA 121, e2317247121 (2024).
Google Scholar
Zhao, Q.-P. et al. Photo-induced synthesis of heteronuclear dual-atom catalysts. Nat. Synth. 3, 497–506 (2024).
Google Scholar
Yan, L. et al. Sublimation transformation synthesis of dual-atom Fe catalysts for efficient oxygen reduction reaction. Angew. Chem. Int. Ed. 64, e202413179 (2025).
Google Scholar
Zhu, A. et al. Geminal synergy in Pt–Co dual-atom catalysts: from synthesis to photocatalytic hydrogen production. J. Am. Chem. Soc. 146, 33002–33011 (2024).
Google Scholar
Pang, Y. et al. Developing dual-atom catalysts with tunable electron synergistic effect via photoinduced ligand exchange strategy. ACS Catal. 15, 1061–1072 (2025).
Google Scholar
Park, J. & Lee, J. Electrochemical energy conversion and storage processes with machine learning. Trends Chem. 6, 302–313 (2024).
Google Scholar
link