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成果及论文

  1. Zhong, Han; Xue, Zhongying; Li, Pai*; Wei, Xing*. Theoretical Study on the Thermodynamics of Si(001) Surface. Small 2025, 21, e05284. https://doi.org/10.1002/smll.202505284.(通讯)

  2. Zou, Mingzhi; Peng, Zhisheng; Li, Yue; Li, Pai; Cui, Mingwei; Liu, Zhe; Qian, Liu; Zhang, Jin. Electric-Field-Assisted PECVD for Growth of High-Purity Horizontally Aligned Semiconducting Carbon Nanotube Arrays. Adv. Funct. Mater. 2025, 2504150. https://doi.org/10.1002/adfm.202504150.

  3. Yu, Qinghan; Li, Pai*; Ni, Xing; Li, Youyong; Wang, Lu*. Dynamics and Kinetics Exploration of the Oxygen Reduction Reaction at the Fe–N4 /C–Water Interface Accelerated by a Machine Learning Force Field. Chem. Sci. 2025, 10.1039.D4SC06422D. https://doi.org/10.1039/D4SC06422D.(通讯) 

  4. Li, Pai#*; Zhao, Chao#; Liu, Yun#; Xue, Zhongying; Ding, Feng*; Wei, Xing*. Deciphering the Complexity of Step Profiles on Vicinal Si(001) Surfaces Through Multiscale Simulations. Small 2025, 2407677. https://doi.org/10.1002/smll.202407677.(一作+通讯)

  5. Liu, Chaocheng; Li, Zhi; Chen, Zheng; Hu, Jiyu; Duan, Hengli*; Wang, Chao; Feng, Sihua; Liu, Ruiqi; Zhang, Guobin; Cao, Jiefeng; Niu, Yuran; Li, Qian; Li, Pai*; Yan, Wensheng*. Realizing Room-Temperature Ferromagnetism in Molecular-Intercalated Antiferromagnet VOCl. Adv. Mater. 2024, 2405284. https://doi.org/10.1002/adma.202405284. (通讯)

  6. Qian, Cheng; Hedman, Daniel; Li, Pai; Kim, Sung Youb*; Ding, Feng*. The Reconstruction of Pt(001) Surface and the Shell-Like Reconstruction of the Vicinal Pt(001) Surfaces Revealed by Neural Network Potential. Small 2024, 2404274. https://doi.org/10.1002/smll.202404274

  7. Zijian Li#; Li Zhai#; Qinghua Zhang#; Wei Zhai#; Pai Li#; Bo Chen; Changsheng Chen; Yao Yao; Yiyao Ge; Hua Yang; Panzhe Qiao;; Jianing Kang; Zhenyu Shi; An Zhang; Hongyi Wang; Jinzhe Liang; Jiawei Liu; Zhiqiang Guan; Lingwen Liao; Vlad Andrei Neacșu; Chen Ma; Ye Chen; Ye Zhu; Chun-Sing Lee; Lu Ma; Yonghua Du; Lin Gu; Jian-Feng Li; Zhong-Qun Tian; Feng Ding*; Hua Zhang*. 1T′-Transition Metal Dichalcogenide Monolayers Stabilized on 4H-Au Nanowires for Ultrasensitive SERS Detection. Nat. Mater. 2024,  https://doi.org/10.1038/s41563-024-01860-w (共一)

  8. Che, Wei#; Li, Pai#; Han, Gao‐Feng; Noh, Hyuk‐Jun; Seo, Jeong‐Min; Jeon, Jong‐Pil; Li, Changqing; Liu, Wei*; Li, Feng*; Liu, Qinghua*; Baek, Jong‐Beom*. Out-of-Plane Single-Copper-Site Catalysts for Room-Temperature Benzene Oxidation. Angew. Chem-ger. Edit. 2024, e202403017. https://doi.org/10.1002/ange.202403017. (共一)

  9. Tian, Chuang; Sui, Yanping; Xiao, Runhan; Feng, Yuhan; Liu, Jiawen; Wang, Haomin; Zhao, Sunwen; Wang, Shuang; Li, Pai*; Yu, Guanghui*. Doping Ability Modulated by Interlayer Coupling in AA′ and AB Stacked Bilayer V–WS2 Grown with Chemical Vapor Deposition. Small 2024, 2309777. https://doi.org/10.1002/smll.202309777. (通讯)

  10. Che, Wei#; Fang, Yue; Li, Pai#; Li, Lu Hua; Li, Feng; Zhang, Hui; Su, Hui; Li, Yuanli; Liu, Qinghua*; Tao, Tao*. Planar Semiconductor Junctions with Robust Driving Forces Synergistically Orienting Direct Water Splitting. Next Materials 2024, 3, 100104. https://doi.org/10.1016/j.nxmate.2024.100104. (共一)

  11. Wang, Yao; Liu, Chaocheng; Duan, Hengli*; Li, Zhi; Wang, Chao; Tan, Hao; Feng, Sihua; Liu, Ruiqi; Li, Pai; Yan, Wensheng*. Controlled Synthesis of van Der Waals CoS2 for Improved p-Type Transistor Contact. Nanotechnology 2024, 35, 025601. https://doi.org/10.1088/1361-6528/ad0059.

  12. Yin, Yi-Chen#; Yang, Jing-Tian#; Luo, Jin-Da#; Lu, Gong-Xun; Huang, Zhongyuan; Wang, Jian-Ping; Li, Pai; Li, Feng; Wu, Ye-Chao; Tian, Te; Meng, Yu-Feng; Mo, Hong-Sheng; Song, Yong-Hui; Yang, Jun-Nan; Feng, Li-Zhe; Ma, Tao; Wen, Wen; Gong, Ke; Wang, Lin-Jun; Ju, Huan-Xin; Xiao, Yinguo; Li, Zhenyu*; Tao, Xinyong*; Yao, Hong-Bin*. A LaCl3-Based Lithium Superionic Conductor Compatible with Lithium Metal. Nature 2023, 616, 77–83. https://doi.org/10.1038/s41586-023-05899-8.

  13. Xie, Huanyu#; Li, Pai#; Xie, Shuai; Jin, Hongchang; Jin, Song*; Kong, Xianghua; Li, Zhenyu; Ji, Hengxing*. Adsorption‐Assisted Redox Center in Porous Organic Frameworks for Boosting Lithium Storage. ChemSusChem 2023, 16, e202300312. https://doi.org/10.1002/cssc.202300312. (共一)

  14. Wang, Shuang#; Ding, Degong#; Li, Pai#; Sui, Yanping; Liu, Guanyu; Zhao, Sunwen; Xiao, Runhan; Tian, Chuang; Chen, Zhiying; Wang, Haomin; Chen, Chen; Mu, Gang; Liu, Yixin; Zhang, Yanhui*; Jin, Chuanhong*; Ding, Feng*; Yu, Guanghui*. Concentration Phase Separation of Substitution‐Doped Atoms in TMDCs Monolayer. Small 2023, 19, 2301027. https://doi.org/10.1002/smll.202301027. (共一)

  15. Tian, Chuang#; Xiao, Runhan#; Sui, Yanping; Feng, Yuhan; Wang, Haomin; Zhao, Sunwen; Liu, Jiawen; Gao, Xiuli; Sun, Hao; Peng, Songang; Jin, Zhi; Liu, Xinyu; Wang, Shuang*; Li, Pai*; Yu, Guanghui*. Opposite Doping Distribution in TMD Monolayer Regulated by VLS and VSS Growth Mechanism. Sci. China Mater. 2023, 66, 4723–4732. https://doi.org/10.1007/s40843-023-2615-1. (通讯)

  16. Liu, Fengning#; Li, Pai#; An, Hao; Peng, Peng; McLean, Ben; Ding, Feng*. Achievements and Challenges of Graphene Chemical Vapor Deposition Growth. Adv Funct Materials 2022, 32, 2203191. https://doi.org/10.1002/adfm.202203191. (共一) 

  17. Li, Pai; Zeng, Xiongzhi; Li, Zhenyu*. Understanding High-Temperature Chemical Reactions on Metal Surfaces: A Case Study on Equilibrium Concentration and Diffusivity of CxHy on a Cu(111) Surface. JACS Au 2022, 2, 443–452. https://doi.org/10.1021/jacsau.1c00483. (一作)

  18. Li, Pai#; Jin, Hongchang#; Zhong, Guiming*; Ji, Hengxing*; Li, Zhenyu*; Yang, Jinlong. Electrochemistry of P–C Bonds in Phosphorus–Carbon Based Anode Materials. ACS Appl. Mater. Interfaces 2022, 14, 18506–18512. https://doi.org/10.1021/acsami.2c01494. (一作)

  19. Li, Pai; Ding, Feng*. Origin of the Herringbone Reconstruction of Au(111) Surface at the Atomic Scale. Sci. Adv. 2022, 8, eabq2900. https://doi.org/10.1126/sciadv.abq2900. (一作)                                                                                                                                                               

  20. Hong, Jinhua#; Chen, Xi#; Li, Pai#; Koshino, Masanori; Li, Shisheng; Xu, Hua; Hu, Zhixin*; Ding, Feng; Suenaga, Kazu*. Multiple 2D Phase Transformations in Monolayer Transition Metal Chalcogenides. Advanced Materials 2022, 34, 2200643. https://doi.org/10.1002/adma.202200643. (共一)

  21. Ding, Degong; Wang, Shuang; Xia, Yipu; Li, Pai*; He, Daliang; Zhang, Junqiu; Zhao, Sunwen; Yu, Guanghui*; Zheng, Yonghui; Cheng, Yan; Xie, Maohai*; Ding, Feng; Jin, Chuanhong*. Atomistic Insight into the Epitaxial Growth Mechanism of Single-Crystal Two-Dimensional Transition-Metal Dichalcogenides on Au(111) Substrate. ACS Nano 2022, 16, 17356–17364. https://doi.org/10.1021/acsnano.2c08188. (通讯)

  22. Yin, Yuling; Gladkikh, Vladislav; Li, Pai; Zhang, Leining; Yuan, Qinghong*; Ding, Feng*. Stabilities of Isomers of Phosphorus on Transition Metal Substrates. Chem. Mater. 2021, 33, 9447–9453. https://doi.org/10.1021/acs.chemmater.1c03489.

  23. Zeng, Xiongzhi#; Qiu, Zongyang#; Li, Pai#; Li, Zhenyu*; Yang, Jinlong. Steric Hindrance Effect in High-Temperature Reactions. CCS Chem. 2020, 2, 460–467. https://doi.org/10.31635/ccschem.020.202000155. (共一)

  24. Li, Pai; Li, Zhenyu*. Theoretical Insights into the Thermodynamics and Kinetics of Graphene Growth on Copper Surfaces. J. Phys. Chem. C 2020, 124, 16233–16247. https://doi.org/10.1021/acs.jpcc.0c02040. (一作)                                     

  25. Kong, Xiangdong#; Liu, Yan#; Li, Pai#; Ke, Jingwen; Liu, Zhongyu; Ahmad, Fawad; Yan, Wensheng; Li, Zhenyu; Geng, Zhigang*; Zeng, Jie*. Coordinate Activation in Heterogeneous Carbon Dioxide Reduction on Co-Based Molecular Catalysts. Applied Catalysis B: Environmental 2020, 268, 118452. https://doi.org/10.1016/j.apcatb.2019.118452. (共一)

  26. Li, Pai; Hussain, Fiaz; Cui, Ping; Li, Zhenyu*; Yang, Jinlong. Boosting Ionic Conductivity in Antiperovskite Li 3 OCl via Defect Engineering: Interstitial versus Vacancy. Phys. Rev. Materials 2019, 3, 115402. https://doi.org/10.1103/PhysRevMaterials.3.115402. (一作)

  27. Hussain, Fiaz#; Li, Pai#; Li, Zhenyu*. Theoretical Insights into Li-Ion Transport in LiTa 2PO8. J. Phys. Chem. C 2019, 123, 19282–19287. https://doi.org/10.1021/acs.jpcc.9b03313. (共一)

  28. Hussain, Fiaz#; Li, Pai#; Li, Zhenyu*; Yang, Jinlong. Ion Conductivity Enhancement in Anti-Spinel Li3OBr with Intrinsic Vacancies. Adv. Theory Simul. 2019, 2, 1800138. https://doi.org/10.1002/adts.201800138. (共一)

  29. Yin, Di; Qiu, Zongyang; Li, Pai; Li, Zhenyu*. A Molecular Dynamics Study of Carbon Dimerization on Cu(111) Surface with Optimized DFTB Parameters. Acta Physico-Chimica Sinica 2018, 34, 1116–1123. https://doi.org/10.3866/PKU.WHXB201801151.

  30. Qiu, Zongyang; Li, Pai; Li, Zhenyu; Yang*, Jinlong. Atomistic Simulations of Graphene Growth: From Kinetics to Mechanism. Acc. Chem. Res. 2018, 51, 728–735. https://doi.org/10.1021/acs.accounts.7b00592.

  31. Li, Pai; Li, Zhenyu*; Yang, Jinlong. Rational Design of Two-Dimensional Anode Materials: B 2 S as a Strained Graphene. J. Phys. Chem. Lett. 2018, 9, 4852–4856. https://doi.org/10.1021/acs.jpclett.8b02035. (一作)                                                                              

  32. Li Pai; Li Zhenyu*. Multiscale theoretical studies of graphene growth on copper surfaces. Chin. Sci. Bull. 2018, 63, 3419–3426. https://doi.org/10.1360/N972018-00905. (一作)

  33. Geng, Zhigang#; Liu, Yan#; Kong, Xiangdong; Li, Pai; Li, Kan; Liu, Zhongyu; Du, Junjie; Shu, Miao; Si, Rui*; Zeng, Jie*. Achieving a Record-High Yield Rate of 120.9 μgNH3 Mgcat.−1 H−1 for N 2 Electrochemical Reduction over Ru Single-Atom Catalysts. Adv. Mater. 2018, 30, 1803498. https://doi.org/10.1002/adma.201803498.

  34. Wang, Li; Li, Pai; Shi, Hexia; Li, Zhenyu*; Wu, Kai*; Shao, Xiang*. Thickness-Dependent Adsorption of Melamine on Cu/Au(111) Films. J. Phys. Chem. C 2017, 121, 7977–7984. https://doi.org/10.1021/acs.jpcc.7b00938.

  35. Wang, Haidi; Li, Xingxing; Li, Pai; Yang, Jinlong*. δ-Phosphorene: A Two Dimensional Material with a Highly Negative Poisson’s Ratio. Nanoscale 2017, 9, 850–855. https://doi.org/10.1039/C6NR08550D.

  36. Li, Pai; Li, Zhenyu*; Yang, Jinlong. Dominant Kinetic Pathways of Graphene Growth in Chemical Vapor Deposition: The Role of Hydrogen. J. Phys. Chem. C 2017, 121, 25949–25955. https://doi.org/10.1021/acs.jpcc.7b09622. (一作)

  37. Liu, Liren; Li, Pai; Yuan, Lan-Feng*; Cheng, Longjiu; Yang*, Jinlong. From Isosuperatoms to Isosupermolecules: New Concepts in Cluster Science. Nanoscale 2016, 8, 12787–12792. https://doi.org/10.1039/C6NR01998F.