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2026
37) H. Jin, R. Zhang, W. Wang, K. Zhou, X. Yu, J. Li, D. Ma, W. Song, F. Deng, J. Xu, C. Cao, "A Heterogeneous Metal–Ligand Bifunctional Catalyst for Chemoselective Hydrogenation of α,β-Unsaturated Aldehydes", J. Am. Chem. Soc. 2026, in press, DOI: 10.1021/jacs.6c07424
36) S. Lin, C.-Q. Xu, L. Geng, W. Wang, Z. Luo, J. Li, "Sulfur-Passivated Superatomic Rh13S8± Clusters with Enhanced Stability and Unique Electronic Properties", J. Phys. Chem. Lett. 2026, in press, DOI: 10.1021/acs.jpclett.6c02015
35) S. Wang, Q. Zhou, M. Wang, S. Wang, H. Xu, H. Zhuo, Y. Chen, J. Li, "Dynamic Proton Transfer Competition and pH-Dependent ORR Mechanism in γN-Modulated Fe–N–C Single-Atom Catalysts", Inorg. Chem. 2026, 65(27), 15618-15626, DOI: 10.1021/acs.inorgchem.6c01505
34) N. Xiang, Y.-Z. Qiu, J. He, J. Li, H. Xiao, "Potential-Gated Transient Zn Single Adatoms on the Inverse Zn1Ox/Cu Catalyst Steer Efficient Electroreduction of CO2", J. Am. Chem. Soc. 2026, 148(30), 32691-32700, DOI: 10.1021/jacs.6c10715
33) C.-Y. Tian, Z.-C. Han, L. Meng, C. Chi, L. Jiang,J. Li, H.-S. Hu, "Observation of Structurally Diverse Complexes OCeNi(CO)3– and CeNi(CO)3– with the Shortest Ce–Ni Bond and Ce≡O Triple Bond", J. Phys. Chem. Lett. 2026, 17(27), 7739-7746, DOI: 10.1021/acs.jpclett.6c01315
32) W.-Y. Lu, Y. Zhong, H. Wang, T. Dong, R.-Y. Wang, J.-N. Gao, Q. Zhu, J.-X. Liang, C. Zhu, J. Li, "Low-temperature C–C coupling of CH4 and CO2 over Rh1/UiO-66-H single-atom catalysts: insight from DFT calculations", Phys. Chem. Chem. Phys. 2026, in press, DOI: 10.1039/d6cp01308b
31) H. Zhao, Y.-Z. Qiu, L. Liu, Y. Si, H. Xiao, J. Li, "Potential-Dependent Selectivity in CO2 Electroreduction over Carbon-Supported Cobalt Phthalocyanine", ACS Catal. 2026, in press,
30) Y. Ren, H.-M. Yan, L. Zhang, X. Liu, L. Li, Y.-G. Wang, J. Li, T. Zhang, A. Wang, "Fine-Tuning the Coordination Structure and Identifying Pt1–Ov–Ce as the Active Site for Selective Hydrogenations over Pt1/CeO2 Single-Atom Catalysts", J. Am. Chem. Soc. 2026, 148(25), 26039-26049, DOI: 10.1021/jacs.6c04858
29) H. Guo, J.-J. Song, Q.-H. Zhu, G.-H. Zhang, Y. Zhang, X.-Y. Ren, S. Zhang, Y. Qin, Y. Ji, M. Liu, J. Li, X. Nie, "Highly Selective Purification of Trace 131I in Radioactive Wastewater via Adaptive Inflatable Organic Cages with Fully Accessible Sites", Inorg. Chem. 2026, 65(26), 14683-14695, DOI: 10.1021/acs.inorgchem.6c01301
28) Q. Zhu, H. Wang, J.-X. Liang, C. Zhu, J. Li, "Urea Synthesis via Thermal Catalytic Coupling of N2 with CO2 on Singly Dispersed Co1Ru3 Bimetallic Clusters: A Theoretical Perspective", Sci. China Mat. 2026, in press, DOI: 10.1007/s40843-026-4103-8
27) Y. Zhou, C. Zhang, K. Su, J.-X. Liang, C. Wang, T. Zhang, C. Yu, X. Wang, C. Zhu, H. Qi, L. Zheng, C.-T. Au, L. Jiang, J. Li, "A High-Performance Bimetallic Ru1Mo6 Active Site for Thermal Ammonia Synthesis under Mild Conditions", J. Am. Chem. Soc. 2026, 148(24), 25176–25185, DOI: 10.1021/jacs.6c07459
26) J.-N. Gao, H. Wang, H.-S. Hu, J.-X. Liang, C. Zhu, J. Li, "Rh1Co3 bimetallic single-cluster active sites supported on cobalt (II) oxide for efficient thermal conversion of CO2 to methanol", Appl. Surf. Sci. 2026, 745, 167479, DOI: 10.1016/j.apsusc.2026.167479
25) Y. Wan, Y.-Y. Zhang, S. Zhang, H. Hao, J. Bai, Z. Ma, L. Geng, Z. Wang, J. F. Gallagher, J. Li, P. Mocilac, "Development and comparative study of a hydrophilic bis-triazolyl-phenanthroline ligand and two bis-triazolyl-pyridine ligands", Dalton Trans. 2026, 24(55), 9287-9303, DOI: 10.1039/D6DT00312E
24) H. Choi, Y.-Y. Zhang, D. Kahraman, C.-Q. Xu, H.-W. Gao, J. Li, L.-S. Wang, "Boron buckminsterfullerene", Chem. Sci. 2026, 17(26), 12871-12876, DOI: 10.1039/d6sc02674e
23) Y. Yin, J. He, R. Li, Y. Qiu, D. Wang, J. Li, H. Xiao, "LOCAL: A Locality-based Active Learning Framework for Predicting the Stability of Dual-Atom Catalysts", ACS Catal. 2026, 16(12), 11294–11305, DOI: 10.1021/acscatal.6c01679
22) G.Zhang, L.-W. Ye, T. Lei, Y. Liu, J. Cui, G.-Z. Zhang, H.-S. Hu, W. Yang, J. Li, "Difunctional Uranium Catalysis for Photoaerobic C–N Bond Cross-Coupling", J. Org. Chem. 2026, 91(17), 6076-6088, DOI: 10.1021/acs.joc.6c00392
21) P. Li, F. Wang, K. Liu, H. Xiao, J. Wang, H. Jiao, J. Li, "Theoretical insights into the topotactic transformation of intermediate γ-Mo2N into α-Mo2C by carburization", J. Mat. Chem. A. 2026, in press DOI: 10.1039/D6TA02560A
20) Z.-H. Wang, X.-L. Jiang, X. Yu, T. Zhang, J. Li C.-Q. Xu, "Theoretical study of electronic structures and chemical bonding in MOB− and MBO− (M = Sc–Zn) molecules", Phys. Chem. Chem. Phys. 2026, in press DOI: 10.1039/D6CP01036A
19) Q. Wang, T. Li, P. Huang, Q. Yu, K. Fu, S. Xi, X. Han, J. Hu, X. Zhao, H. Shao, M. Lin, Y. Meng, J. Chen, J. Li, C. Diao, X. Hai, Y. Wang, X. Fu, J. Sun, K. Novoselov, R. Liu, J. Li, J. Lu, "Geminal Atom Catalysts with Minimized d-Orbital Holes Enable β-Elimination-Resistant C(sp2)–C(sp3) Cross-Coupling", J. Am. Chem. Soc. 2026, in press DOI: 10.1021/jacs.6c00936
18) X. Xu, M. Li, H. Liang, W. Xie, T. Zhang, H. Huang, M. Shao, A. Cabot, J. Li, Q. Wang, "Dual Metal Atomic Site Catalysts for CO2 Reduction Reactions", Chem. Rev. 2026, 126(10), 5659-5712, DOI: 10.1021/acs.chemrev.5c00513
17) S.−J. Qian, J. Li, Y.−G. Wang, "Advances in Computational Electrocatalysis: Modelling Reaction Kinetics in Realistic Electrochemical Environments", J. Phys. Chem. Lett. 2026, 17(12), 3394–3405, DOI: 10.1021/acs.jpclett.6c00391
16) W. Li, J. Li, H. Xiao, "Potential-Driven Evolution of Coordination and Oxidation State in Cu-N-C Delivers Efficient and Selective Acetylene Semi-Hydrogenation", J. Am. Chem. Soc. 2026, 148(10), 11344-11351, DOI: 10.1021/jacs.6c01236
15) E. Yu, X.-L. Jiang, S. Huang, X. Liu, W. Ding, J. Li, C.-Q. Xu, Y. Zhu, "Cooperative Auvertex–Aushoulder Pair Sites of Biicosahedral Au25 Cluster for Highly Oxidative Carbonylation of Diamine to Cyclic Urea", Angew. Chem. Int. Ed. 2026, 65(3). e21717, DOI: 10.1002/anie.202521717
14) Z. Gan, Z.-C. Chen, H.-R. Tian, G.-C. Yuan, Y.-F. Wu, J. Li, M.-L. Zhang, S.-L. Deng, Q. Zhang, S.-Y. Xie, "Temperature-Controlled Synthesis of Corannulene-Based Multi-Helicenes: Highly Integrated Curvature/Planarity for Enhanced CPL Brightness and Solid-State Luminescence", Angew. Chem. Int. Ed. 2026, 65(5). e21600, DOI: 10.1002/anie.202521600
13) Q.-H. Zhu, G. Yang, Y.-Y. Zhang, X. Xia, Y. Peng, J. Song, X.-Y. Ren, G.-H. Zhang, C. Ma, F. Dong, J. Li, X. Nie, "Designing Polyethyleneimine-based Electrospun Fibers via Hydrogen Bonding Reconstruction for Enhanced Uranium Extraction from Seawater", Small. 2026, e14409. DOI:10.1002/smll.202514409
12) J. Wang, Z. Zhang, S. Wang, Y.-F. Jiang, H. Zhou, W. Zhong, Y. Zhang, D. Li, W. Zhong, S. Li, D. L. Sanchez, D. Wang, J. Li, J. Jiang Y. Li, "Ambient-pressure conversion of plastic waste to jet fuel cycloalkanes by tandem hydropyrolysis and vapour-phase hydrogenation", Nat Energy 2026, in press DOI: 10.1038/s41560-026-02078-7
11) J. Liu, X. Sun, Y.-Y. Zhang, J. Li, W. Huang, "Catalyst-free efficient stoichiometric synthesis of ammonia and oxygen from nitrogen and water driven by γ-rays", Phys. Chem. Chem. Phys. 2026, 28, 1105-1110, DOI: 10.1039/D5CP04807A
10) J. Liu, J. Song, J.-B. Lu, G. Ye, J Li, "Development and Applications of Polarizable Force Fields for LiCl-KCl-UCl3 Molten Salt System", Atom. Energy Sci. Technol. 2026, In press (In Chinese) 刘建标, 宋俊杰, 鲁俊波, 叶国安, 李隽, “LiCl-KCl-UCl3 熔盐体系的极化力场发展及应用”, 原子能科学技术, 2026, In press DOI: 10.7538/yzk.2025.youxian.0712
9) Z. Yang, P. Rong, Q. Yu, J Li, "Electronic structure of graphdiyne and its application to single atom/cluster catalysis", Chin. Sci. Bull. 2026, In press (In Chinese) 杨志远, 容萍, 于琦, 李隽, “石墨炔的电子结构及其在单原子/单团簇催化中的应用”, 科学通报, 2026, In press DOI: 10.1360/CSB-2025-5538
8) W. Li, Y. Qiu, J. Li, H. Xiao, "Single-Atom Catalysis Driven by Intrinsic High-Energy Metastable Structures", Sci. Sin. Chim. 2026, In press (In Chinese) 李汶颖, 邱昀泽, 李隽, 肖海 “本征高能亚稳态结构驱动的单原子催化”, 中国科学：化学, 2026, In press DOI: 10.1360/SSC-2025-0261
7) J.-X. Kang, Z. Yao, Z.-H. Wang, C.-Q. Xu, Y.-F. Jiang, Y.-G. Wang, X. Chen, J. Li, "Remarkable Performance of Triatomic Single-Cluster Catalyst of Ti3@Graphdiyne in Electrocatalytic Nitrogen Reduction", J. Chem. Phys. 2026, 164(5), 054703, DOI: 10.1063/5.0300220
6) Q. You, X.-L. Jiang, Y. Zhao, W. Gu, J. Li, Z. Wu, "Inverse palladocenes", Nature Commun. 2026, In press DOI: 10.1038/s41467-026-68955-7
5) J.-B. Lu, J. Li, "Performance of Different Spin–Orbit Operators for the Splitting of 4f-Multiplets in Trivalent Lanthanides", J. Chem. Theory Comput. 2026, 22(2), 952-962, DOI: 10.1021/acs.jctc.5c01870
4) X.-L. Ma, J.-B. Lu, Y. Zhang, Y.-F. Jiang, J. Li, "Dinitrogen Fixation on Transition Metal Complexes with Flexible Axial Bonding", Chin. J. Struct. Chem 2026, 100831, DOI: 10.1016/j.cjsc.2025.100831
3) Y. Ren, Y.-Y. Zhang, H.-G. Jin, C. Gong, Y. Wei, X. Zhao, W. Shang, H. Sun, Q. Liang, J. Ma, Y. Hu, X.-S. Zhang, J. Li, F. Jiao, Y. Wu, H. Fu, Y. Li, D. Zhang, "Giant Cycloparaphenylene-Scaffolded Porphyrins as Photocatalysts", Angew. Chem. Int. Ed. 2026, e22603, DOI: 10.1002/anie.202522603
2) L.-W. Ye, W. H. E. Schwarz, J. Li, "The Highest Oxidation States of the Rare-Earth Elements and the Challenge of Praseodymium(+5) Compounds", Angew. Chem. Int. Ed. 2026, 65(1), e20932, DOI: 10.1002/anie.202520932
1) R.-Y. Wang, H. Wang, C. Zhu, J.-X. Liang, J. Li, "Computational screening of g-C3N4 supported transition metals single-atom catalysts for electrocatalytic NO reduction reaction", J. Colloid Interface Sci. 2026, 702, 138822, DOI: 10.1016/j.jcis.2025.138822
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