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32) Z.-Q. Huang, Y.-T. Chen, C.-R. Chang, J. Li, "Theoretical Insights into Dual-Metal-Site Catalysts for the Nonoxidative Coupling of Methane", ACS Catal. 2021, 11(21), 13149–13159, DOI: 10.1021/acscatal.1c02597
31) E. C. H. Sykes, P. Christopher, J. Li, "Fundamental Insights into Heterogeneous Single-Atom Catalysis", J. Chem. Phys. 2021, 155(21), 210401, DOI: 10.1063/5.0073628
30) N. Liu, X.-L. Ma, J. Li, H. Xiao, "Singly Dispersed Bimetallic Sites as Stable and Efficient Single-Cluster Catalysts for Activating N2 and CO2", J. Phys. Chem. C 2021, 125(49)27192–27198, DOI: 10.1021/acs.jpcc.1c07706
29) W.-L. Li, T.-T. Chen, W.-J. Chen, J. Li, L.-S. Wang, “Monovalent Lanthanide(I) in Borozene Complexes”, Nature Commun. 2021, 12, 6467, DOI: 10.1038/s41467-021-26785-9
28) X. Hai, S. Xi, S. Mitchell, K. Harrath, H. Xu, D. F. Akl, D. Kong, J. Li, Z. Li, T. Sun, H. Yang, Y. Cui, C. Su, X. Zhao, J. Li, J. P.-Ramírez, J. Lu, “Scalable Two-Step Annealing Method for Preparing Ultra-High-Density Single-Atom Catalyst Libraries”, Nature Nanotech. 2021, 13, 2889, DOI: 10.1038/s41565-021-01022-y
27) J. Li, Y.-F. Jiang, Q. Wang, C.-Q. Xu, D. Wu, M. N. Banis, K. R. Adair, K. D.-Davis, D. M. Meira, Y. Z. Finfrock, W. Li, L. Zhang, T.-K. Sham, R. Li, N. Chen, M. Gu, J. Li, X. Sun, “A General Strategy for Preparing Pyrrolic-N4 Type Single-Atom Catalysts via Pre-located Isolated Atoms”, Nature Commun. 2021, 12, 6806, DOI: 10.1038/s41467-021-27143-5
26) Q. Wang, Z. Zhang, C. Cai, M. Wang, Z. L. Zhao, M. Li, X. Huang, S. Han, H. Zhou, Z. Feng, L. Li, J. Li, H. Xu, J. S. Francisco, M. Gu,"Single Iridium Atom Doped Ni2P Catalyst for Optimal Oxygen Evolution", J. Am. Chem. Soc. 2021, 143(34), 13605–13615, DOI: 10.1021/jacs.1c04682
25) Y. Guo, R.-Y. Wang, J.-X. Kang, Y.-N. Ma, C.-Q. Xu, J. Li, X. Chen, “Highly Efficient Synthesis of Primary and Secondary Amides via Reacting Esters with Alkali Metal Amidoboranes”, Nature Commun. 2021, 12, 5964, DOI: 10.1038/s41467-021-25836-5
24) J.-C. Chen, H. Cao, J.-W. Chen, S.-J. Qian, G.-J. Xia, Y.-G. Wang, J. Li, "Heterogeneous Two-Atom Single-Cluster Catalysts for Nitrogen Electroreduction Reaction", J. Phys. Chem. C 2021, 125(36), 19821–19830, DOI: 10.1021/acs.jpcc.1c06339
23) S.-F. Yuan, C.-Q. Xu, W.-D. Liu, J.-X. Zhang, J. Li, Q.-M. Wang, "Rod-Shaped Silver Supercluster Unveiling Strong Electron Coupling between Substituent Icosahedral Units", J. Am. Chem. Soc. 2021, 143(31), 12261–12267, DOI: 10.1021/jacs.1c05283
22) S. H. Talib, Z. Lu, X. Yu, K. Ahmad, B. Bashir, Z. Yang, J. Li, "Theoretical Inspection of M1/PMA Single-Atom Electrocatalyst: Ultra-High Performance for Water Splitting (HER/OER) and Oxygen Reduction Reactions (OER)", ACS Catal. 2021, 11(14), 8929–8941, DOI: 10.1021/acscatal.1c01294
21) W. Fu, G.-J. Xia, Y. Zhang, J. Hu, Y.-G. Wang, J. Li, X. Li, B. Li, "Using General Computational Chemistry Strategy to Unravel the Reactivity of Emerging Pollutants: An Example of Sulfonamide Chlorination", Water Res. 2021, 202, 117391, DOI: 10.1016/j.watres.2021.117391
20) X. Li, Y. Zeng, C.-W. Tung, Y.-R. Lu, S. Baskaran, S.-F. Hung, S. Wang, C.-Q. Xu, J. Wang, T.-S. Chan, H. M. Chen, J. Jiang, Q. Yu, Y. Huang, J. Li, T. Zhang, B. Liu, “Unveiling the In-Situ Generation of Monovalent Fe(I) Site in Single-Fe-Atom Catalyst for Electrochemical CO2 Reduction”, ACS Catal. 2021, 11(12), 7292-7301, DOI: 10.1021/acscatal.1c01621
19) X.-L. Jiang, C.-Q. Xu, J.-B. Lu, C.-S. Cao, H. Schmidbaur, W. H. E. Schwarz, J. Li, “Electronic Structure and Spectroscopic Properties of Group-7 Tri-Oxo-Halides MO3X (M = Mn-Bh, X = F-Ts)”, Inorg. Chem. 2021, 60(13), 9504–9515, DOI: 10.1021/acs.inorgchem.1c00626
18) T. Huang, L. Zhao, X. Jiang, W. Yu, B. Xu, X. Wang, W. H. E. Schwarz, J. Li, “Metal Oxo-Fluoride Molecules OnMF2 (M = Mn, Fe; n = 1 - 4) and O2MnF: Matrix Infrared Spectra and Quantum Chemistry”, Inorg. Chem. 2021, 60(11), 7687-7696, DOI:10.1021/acs.inorgchem.0c03806
17) M. Kulichenko, W.-J. Chen, Y.-Y. Zhang, C.-Q. Xu, J. Li, L.-S. Wang, “Double σ-Aromaticity in a Planar Zn-Doped Gold Cluster: Au9Zn–”, J. Phys. Chem. A 2021, 125(21), 4606-4613, DOI:10.1021/acs.jpca.1c02954
16) J.-B. Lu, D. C. Cantu, C.-Q. Xu, M.-T. Nguyen, H.-S. Hu, V.-A. Glezakou, R. Rousseau, J. Li, “Norm-Conserving Pseudopotentials and Basis Sets to Explore Actinide Chemistry in Complex Environments”, J. Chem. Theory Comput. 2021, 17(6), 3360-3371, DOI:10.1021/acs.jctc.1c00026
15) X. Peng, H.-X. Liu, Y. Zhang, Z.-Q. Huang, L. Yang, Y. Jiang, X. Wang, L. Zheng, C. Chang, C.-T. Au, L. Jiang, J. Li, “Highly Efficient Ammonia Synthesis at Low Temperature Over a Ru–Co Catalyst with Dual Atomically Dispersed Active Centers”, Chem. Sci. 2021, 12(20), 7125, DOI: 10.1039/d1sc00304f
14) S.-Y. He, T.-H. Li, Z.-Q. Huang, Y. Liu, J. Li, C.-R. Chang, ”Screening Silica-Confined Single-Atom Catalysts for Nonoxidative Conversion of Methane”, J. Chem. Phys. 2021, 154, 174706, DOI: 10.1063/5.0048962
13) R.-Y. Wang, J.-X. Zhang, X.-L. Jiang, N. Ma, X. Chen, C.-Q. Xu, J. Li, "Understanding the Electronic Structure and Stability of BnXn0/2- (n = 4, 6; X = H, F, Cl, Br, I, At, Ts) Clusters", Chin. J. Chem. 2021, 39, 1811-1818, DOI: 10.1002/cjoc.202100072
12) Y.-J. Chen, H.-Y. Zhuo, Y. Pan, J.-X. Liang, C.-G. Liu, J. Li, "Triazine COF-Supported Single-Atom Catalyst (Pd1/trzn-COF) for CO Oxidation", Sci. China Mat. 2021, 64(8), 1939-1951, DOI: 10.1007/s40843-021-1662-8
11) Z.-Y. Jiang, T.-T. Chen, W.-J. Chen, W.-L. Li, J. Li, L.-S. Wang, "Expanded Inverse-Sandwich Complexes of Lanthanum Borides: La2B10– and La2B11–", J. Phys. Chem. A 2021, 125(12), 2622-2630, DOI: 10.1021/acs.jpca.1c01149
10) J. Xu, R. Li, C.-Q. Xu, R. Zeng, Z. Jiang, B. Mei, J. Li, D. Meng, J. Chen, "Underpotential-Deposition Synthesis and In-Line Electrochemical Analysis of Single-Atom Copper Electrocatalysts", Appl. Catal. B: Environ. 2021, 289, 120028, DOI: 10.1016/j.apcatb.2021.120028
9) G. Meng, K. Ji, W. Zhang, Y. Kang, Y. Wang, P. Zhang, Y.-G. Wang, J. Li, T. Cui, X. Sun, T. Tan, D. Wang, Y. Li, "Tandem catalyzing the hydrodeoxygenation of 5-hydroxymethylfurfural over a Ni3Fe intermetallic supported Pt single-atom site catalyst", Chem. Sci. 2021, 12(11), 4139-4146, DOI: 10.1039/D0SC05983H
8) R. C. Shiery, J. L. Fulton, M. Balasubramanian, M.-T. Nguyen, J.-B. Lu, J. Li, R. Rousseau, V.-A. Glezakou, D. C. Cantu, "Coordination Sphere of Lanthanide Aqua Ions Resolved with Ab Initio Molecular Dynamics and X-ray Absorption Spectroscopy", Inorg. Chem. 2021, 60(5), 3117-3130, DOI: 10.1021/acs.inorgchem.0c03438
7) G. Wang, J. Zhao, H.-S. Hu, J. Li, M. Zhou, "Formation and Characterization of BeFe(CO)4− Anion with Beryllium−Iron Bonding", Angew. Chem. Int. Ed. 2021, 60(17), 9334-9338, DOI: 10.1002/anie.202015760 and Angew. Chem. 2021, 133(17), 9420-9424, DOI: 10.1002/anie.202015760
6) S. Baskaran, C.-Q. Xu, Y.-F. Jiang, Y.-G. Wang, J. Li, "Phosphorene Supported Single-Atom Catalysts for CO Oxidation: A Computational Study", ChemPhysChem 2021, 22(4), 378-385, DOI: 10.1002/cphc.202000950
5) C. Cao, R. E. Vernon, W. H. E. Schwarz, J. Li, "Understanding Periodic and Non-Periodic Chemistry in Periodic Tables", Front. Chem. 2021, 8, 813, DOI: 10.3389/fchem.2020.00813
4) L. Geng, M. Weng, C.-Q. Xu, H. Zhang, C. Cui, H. Wu, X. Chen, M. Hu, H. Lin, Z.-D. Sun, X. Wang, H.-S. Hu, J. Li, J. Zheng, Z. Luo, F. Pan, J. Yao, “Co13O8 — Metalloxocubes: A New Class of Perovskite-Like Neutral Clusters with Cubic Aromaticity”, Natl. Sci. Rev. 2021, 8(1), nwaa201, DOI: 10.1093/nsr/nwaa201
3) S. H. Talib, S. Baskaran, X. Yu, Q. Yu, B. Bashir, S. Muhammad, S. Hussain, X. Chen, J. Li, “Non-Noble Metal Single-Atom Catalyst of Co1/MXene (Mo2CS2) for CO Oxidation“, Sci. China Mat. 2021, 64(3), 651-663, DOI: 10.1007/s40843-020-1458-5
2) Y. Liu, Z. Duan, J. Li, C. Chang, "Gas-Phase Mechanism Study of Methane Nonoxidative Conversion by Reaxff Method", Acta Phys. -Chim. Sin. 2021, 37(11), 2011012, DOI: 10.3866/pku.Whxb202011012
1) Y. Xiao, X.-K. Zhao, T. Wu, J. T. Miller, H.-S. Hu, J. Li, W. Huang, P. L. Diaconescu, "Distinct Electronic Structures and Bonding Interactions in Inverse-Sandwich Samarium and Ytterbium Biphenyl Complexes", Chem. Sci. 2021, 12(1), 227-238, DOI: 10.1039/d0sc03555f
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