个人简历

教育情况

2003.09－2007.07内蒙古大学数理基地专业学士学位

2007.09－2012.12大连理工大学凝聚态物理博士学位

2010.06－2010.07美国橡树岭国家实验室化学部访问学生

2012.04－2012.05美国内布拉斯加大学化学系访问学生

2009.08－2014.06美国波多黎各大学化学物理博士学位

工作经历

2014.08－2016.07美国波多黎各大学 化学系 博士后

2016.11－2017.12 内蒙古大学物理科学与技术学院讲师

2017.07－今 被聘为内蒙古大学博士研究生导师

2018.01－2021.12 内蒙古大学物理科学与技术学院特聘研究员

2022.01－今 内蒙古大学物理科学与技术学院 教授

教学情况

承担《固体物理》双语课程的教学工作、全英文国际在线课程

培养研究生情况

2018年开始研究生招生，目前已培养博士/硕士研究生6/8名（含1名老挝留学生），指导在读博士/硕士研究生3/8名。1名博士研究生获得内蒙古自治区优秀博士学位论文，2名博士研究生获得内蒙古大学优秀博士学位论文，4名硕士研究生获得研究生国家奖学金。

研究领域

以第一性原理和机器学习为工具的计算物理 、计算化学、计算材料

目前主要研究：

1. 新颖纳米催化剂的设计与机理研究

2. 新颖锂电池和非锂电池电极材料的设计与研究

3. 新颖低维纳米材料的设计及其在纳米器件和能源方面的应用研究

4. 硼团簇、水团簇、金属内包富勒烯等团簇中的电子态

目前结题的科研项目：

1.内蒙古大学高层次人才引进科研启动项目

资助号：21200-5175101

起止时间：2017年1月- 2021年12月

2. 国家自然科学基金项目（海外及港澳学者合作研究基金）

资助号：11828401

项目执行期：2019年1月-2020年12月

3.国家自然科学基金项目

资助号：11704203

项目执行期：2018年1月-2020年12月

4.自治区“草原人才”工程

项目执行期：2021年1月-2022年12月

5.国家自然科学基金项目

资助号：11964024

项目执行期：2020年1月-2023年12月

6.内蒙古大学“青年科技人才培育项目”

资助号：21200-5223708

项目执行期：2020年1月-2023年12月

目前在研的科研项目：

1.国家自然科学基金项目

资助号：12364038

项目执行期：2024年1月-2027年12月

奖励、荣誉和学术兼职

学术兼职

担任Journal of Materials Informatics青年编委和Advanced Powder Materials特聘编委；担任Journal of Materials Informatics、Nanomaterials和Catalysts特刊客座编辑；担任计算纳米科学与新能源材料国际研讨会和东北及内蒙地区原子和分子物理学术研讨会学术委员；为美国科学促进会旗下Nat. Commun.、Sci. Rep., 美国化学会旗下杂志J. Phys. Chem. Lett.、ACSAppl. Mater. Interfaces、J. Phys. Chem. C,皇家化学会J. Mater. Chem. A、Nanoscale、Phys. Chem. Chem. Phys.,美国物理研究会旗下杂志Appl. Phys.Lett.、J. Chem. Phys.、J. Appl. Phys.,艾尔斯维尔旗下Carbon、Phys. Lett. A、Vacuum, Wiley旗下Adv. Sci.、Small、ChemPhysChem等担任独立审稿人。

获奖、荣誉

1. 2025.02Journal of Materials Informatics 2024优秀论文奖

2. 2024.01Journal of Materials Informatics期刊2023年度青编贡献奖

3. 2023.12Advanced Powder Materials期刊2023年优秀青年编辑

4. 2023.01Journal of Materials Informatics期刊2022年度青编贡献奖

5. 2022.01内蒙古大学“骏马计划”B1岗入选者(续聘)

6. 2021.01内蒙古大学“青年科技人才”

7. 2021.01自治区“草原英才”

8. 2020.03 Outstanding Reviewer for theJournal of Materials Chemistry A

9. 2019.01内蒙古大学“国家优秀青年科学基金”培育人选

10. 2017.01内蒙古大学首批“骏马计划”B1岗入选者

主要论著 (2017年以后 #共同一作*通讯作者)

1. Y. Liu, S.Y. Wang, Y. Wu,F. Li*, L. Wang*, Ferroelectricity in Charge-Density-Wave 1T-TiX₂(X=S, Se, and Te) Bilayers.Phys. Rev. B2025,111(2), 024101. IF: 3.2 Q2Top自然指数Nature Index期刊

2. R. Chen^#, H. Shi^#, Y. Liu^#, M. Wang^#, D. Yuan, J. Shu, M. Tian, Z. Hu, Z. Wei*, J. Xue, H. Zhao,F. Li*, N. Wan*, Au-In Alloy for Excellent Ohmic Contact in GeSe Devices with Enhanced Photodetector Properties.ACS Appl.Mater.Interfaces2025,17(6), 10158–10167. IF: 8.3Q1 Top

3. H. Meng, Y. Zhao,F. Li*,Z. Chen*,Superior Single-Atom and Single-Cluster Catalysts towards Nitrogen Reduction Reactions: A Theoretical Perspective.J.Mater. Inf.2025,5, 3.Highlighted by MaterialsInformatics (https://mp.weixin.qq.com/s/mQ-sIo9yAhgSRoqxC0XmQA).

4. S. Li^#, Q. Wu^#,X.-X. You^#, X. Ren, P. Du,F. Li*, N. Zheng*, H. Shen*, Anchoring Frustrated Lewis Pair Active Sites on Copper Nanoclusters for Regioselective Hydrogenation.J. Am. Chem. Soc.2024,146(40), 27852–27860. IF: 14.4 Q1 Top自然指数Nature Index期刊Highlighted by ChemistryViews (https://www.chemistryviews.org/frustrated-lewis-pair-anchored-on-copper-nanoclusters-for-catalysis/), IMU news (https://www.imu.edu.cn/info/1375/12048.htm),氢能加(https://mp.weixin.qq.com/s/_d2QQCSQ1KCjn7wkYoRh6Q),催化计 (https://mp.weixin.qq.com/s/KhUMRyIty0FGTJm2_1Ox5A), X-MOL (https://www.x-mol.com/news/902359).

5. J. Su^#, L. Yu^#, B. Han,F. Li*, Z. Chen*, X. C. Zeng*, Enhanced CO₂Reduction on Cu-Decorated Single Atom Catalyst via Inverse Sandwich M-Graphene-Cu Structure.J. Phys. Chem. Lett.2024,15(33), 8600–8607. Top自然指数Nature Index期刊IF: 4.8Q1 Highlighted as an outside front cover. Highlighted by学院新闻 (https://wlxy.imu.edu.cn/info/1101/6117.htm).

6. S.K. Wang, K. Shi, J. Li, J. Lyu*,F. Li*, First-Principles Explorations on 2D Transition Metal Diborides Featuring Inverse Sandwich Structures and Their Gas Sensing Properties.J. Phys. D Appl. Phys.2024, 57, 425301.IF: 3.4 Q2

7.F. Li^#,*, Y. Liu^#, L. Yu^#, X. Lv^#, P. Jin, Z. Chen*,Expanding the Landscape of Anti-MoS₂Monolayers: Computational Exploration of Stability and Multifaceted Properties across the Periodic Table.Sci. China Mater.2024,67(4), 1260–1272. IF: 6.8Q1 TOP

8. Y. Liu, S.Y. Wang,F. Li*, A New 2D Janus Family with Multiple Properties: Auxetic Behavior, Strain-Tunable Photocatalyst, High Curie Temperature Ferromagnets, and Piezoelectric Quantum Anomalous Hall Insulator.Sci. China Mater.2024,67(4), 1160–1172. IF: 6.8Q1 TOP Highlighted by Scientific news中国科学材料(https://mp.weixin.qq.com/s/nChmMxU8agt7BWxK2izh1A) and IMU News (https://wlxy.imu.edu.cn/info/1101/5975.htm).

9. S.Y. Wang, X. Lv*,F. Li*, Ternary Penta-CoXS (X = Se and Te): 2D Monolayers with Coexistence of Antiferromagnetic, Auxetic, Photocatalytic, and Piezoelectric Features.J. Phys. Chem. C2024,128(7), 3064–3073.IF: 3.3 Q3Highlighted by Scientific newsYanzhichengli(https://mp.weixin.qq.com/s/iKRWCr4qYKTkFO0yKY5h7Q).

10. S. Wang, Y. Liu,F. Li*, J. Zhao*, Small Difference in the Work Function Induced Superior Catalytic Performance of MoS₂/M₂CO₂Heterostructures for Hydrogen Evolution Reaction.Int. J. Hydrogen Energy2024,57, 575–582. IF: 8.1Q1

11. B. Yan^#, X.-X. You^#, X. Tang, J. Sun, Q. Xu, L. Wang, Z.-J. Guan*,F. Li*, H. Shen*, Carboxylate-Protected “Isostructural” Cu₂₀Nanoclusters as a Model System: Carboxylate Effect on Controlling Catalysis.Chem. Mater.2024,36(2), 1004–1012.IF:7.2 Q1 Top

12. T. Han^#,S.Y. Wang^#, B. Han, Y. Liu,F. Li*,L. Wang*, Two-Dimensional Potassium Borides with Hidden Kagome-like Lattice: Ideal Topology, van Hove Singularities and Superconductivity.Phys. Rev.B2023,107, 235154. IF: 3.7 Q2Top自然指数期刊被内大新闻(https://www.imu.edu.cn/info/1031/9830.htm)报道.

13. L. Yu,F. Li*,J. Huang,*S. Bobby, M. William, Z. Chen*,Double-Atom Catalysts Featuring Inverse Sandwich Structure for CO₂Reduction Reaction: A Synergetic First-Principles and Machine Learning Investigation.ACS Catal.2023,13, 9616–9628.IF: 13.7 Q1 Top 封面论文，被nanowerk(https://www.nanowerk.com/spotlight/spotid=63308.php), Advances in Engineering (https://advanceseng.com/unlocking-co2-reduction-potentials-synergy-atom-catalysts-machine-learning/)和XMOL(https://www.x-mol.com/news/859830)等报道.

14. Y. Liu, Wenlong Li,F. Li*, Z. Chen*, Computational Discovery of Diverse Functionalities in Two-Dimensional Square Disulfide Monolayers: Auxetic Behavior, High Curie Temperature Ferromagnets, Electrocatalysts, and Photocatalysts.J. Mater. Chem. A2023,11(37), 20254–20269. IF: 11.9 Q1 Top

15. T. Han, J. Li, L. Liu,F. Li*, L.-W. Wang*, AccuracyEvaluation ofDifferentMachineLearningForceFieldFeatures.New J. Phys.2023,25, 093007. IF: 3.3 Q2被龙讯旷腾报道 (https://mp.weixin.qq.com/s/JjkivADrvUdOE_C9qCuA9g).

16. S.K. Wang^#, S.Y. Wang^#, R. Liu, L. Sai, L. Wang*,F. Li*,Coexistence of Electronic and Phononic Dirac Pointsin TiB₂Monolayer with Inverse Sandwich Motif.J. Phys.Chem.C2023,127(26),12788–12794. IF: 4.177 Q2封面论文

17. L. Dong^#, L. Yu^#, X. Sun^#, X. Tang^#,X.-X. You,J. Tang, Z.-A. Nan, D. Cao, Y. Jia, S. Li,F. Li*, S. Guo*, H. Shen*, Ligand-Passivated Au/Cu Nanoclusters with Uncoordinated Sites Give Reaction Turnover Numbers up to 4×10⁴.Inorg. Chem. Front.2023,10(19), 5745–5751. IF:7.0 Q1 Top

18. R. Liu, X. Lv*,F. Li*, Planar MN₄(M = Zn, Cd)Monolayers: Anisotropic Dirac Semimetals of Ultrahigh Fermi Velocities.Phys. Status Solidi RRL2023,17, 2370003. IF: 3.277 Q2封面论文

19. J.Xiao, Z. Liu,F. Li*, Z. Zhao*, Homonuclear Multi-Atom Catalysts for CO₂Electroreduction: A Comparison Density Functional Theory Study with Single-Atom Counterparts.J. Mater. Chem. A2023,11(46), 25662–25670.IF: 11.9 Q1 Top

20. C. Li, H. Luo,F. Li*, F. Li*, Atomic Insights into the S Poisoning Effects of Single-Atom Catalysts in Li-S Batteries.ACS Omega2023,8(48), 45348–45357. IF: 4.132 Q2

21. B. Han,F. Li*, Regulating the Electrocatalytic Performance for Nitrogen Reduction Reaction by Tuning the N Contents in Fe₃@N_xC_20−x(x= 0~4): A DFT Exploration.J. Mater. Inf.2023,3, 24. IF: pendingHighlighted by MaterialsInformatics (https://mp.weixin.qq.com/s/Tr2wmFdcWMuUzfA8n3ytyQ).JMI2024优秀论文

22. W. Guo, T. Zhao,F. Li*, Qinghai Cai, J. Zhao*, Silicon Atoms in Metal-Free Si₃C Monolayer Synergistically Boosting Efficient Nitrate Electrochemical Reduction to Ammonia: A Computational Study.Nanomaterials2023,13(21), 2890. IF: 5.3 Q2

23. L. Sai, X. Wu,F. Li*, J. Zhao*, Unprecedented Prediction of a B₁₆₀ClusterStuffed byDual-Icosahedron B₁₂.ACS Omega2022,7, 42545–42549. IF: 4.132 Q2

24. L. Yu,F. Li*,Pt₂Dimer Anchored Vertically in Defective BN Monolayer as an Efficient Catalyst for N₂Reduction: A DFT Study.Catalysts2022,12, 1387. IF:4.501Q2

25. Z. Qin, Z. Wang, X. Li, Q. Cai,F. Li*, J. Zhao*, N-Doped CrS₂Monolayer as a Highly-Efficient Catalyst for OxygenReduction Reaction: A Computational Study.Nanomaterials2022,12, 3012. IF: 5.719 Q2

26. Y. Yang,F. Li*, 2D Boron-Nitride Featuring B₄Tetrahedrons: An Indirect Band Gap Semiconductor with High Electron Mobility.Mol. Catal.2022,531, 112662. IF: 5.089 Q2

27. Y. Dong,J. Li,F. Li*, J. Gong*, DFT Investigations on the Boron-Phosphorus Assembled Nanowires.J. Clust. Sci.2022,33, 2157–2166. IF: 3.447 Q2

28. J. Li^#,Y. Liu^#,L. Yu,H. Meng,J.Gu,F. Li*, Lithium Stabilizes Square Two-Dimensional Metal Sheets: A Computational Exploration.Nanoscale2022,14, 11770−11778. IF: 8.307 Q1

29. L. Sai, X. Wu,F. Li*, B₉₆: A Complete Core-Shell Structure with High Symmetry.Phys. Chem. Chem. Phys.(communication) 2022,24, 15687−15690. IF: 3.945 Q2封面论文，被研之成理报道(https://mp.weixin.qq.com/s/OE4zOGgA4oDnTJUbEx3ILg).

30. T. Han, Y. Liu,X. Lv*,F. Li*, Biphenylene Monolayer: A Novel Nonbenzenoid Carbon allotrope with Potential Applications as Anode Materials for High-performance Sodium Ion Batteries.Phys. Chem. Chem. Phys.(communication)2022,24, 10712–10716. IF: 3.945 Q2

31. H. Meng, B. Han,F. Li*,J. Zhao*,Z. Chen*, Understanding the CH₄Conversion over Metal Dimers from First Principles.Nanomaterials2022,12, 1518. IF: 5.719 Q2

32. B. Han, H. Meng,F. Li*, Supported Bimetallic Trimers Fe₂M@NG: The Triple-Atom Catalysts for CO₂Electro-Reduction.ACS Omega2022,7, 16080−16086. IF: 4.132 Q2

33. L. Yu,F. Li*, Metal Dimers Embedded Vertically in Defect-Graphene as Gas Sensors: A First-Principles Study.Phys. Chem. Chem. Phys.(communication), 2022,24, 9842−9847.IF:3.945 Q2

34. L. Yu,F. Li*, J. Zhao*, Z. Chen*, Revisiting Catalytic Performance of Metal Dimers for Oxygen Reduction ReactionviaMagmatic Coupling from First Principles.Adv. Powder Mater.2022,1, 100031. IF: 23.4 Q1 被Advanced Powder Materials公众号推送(https://mp.weixin.qq.com/s/WtSwc-o2RmDB7eCcn69k2A).

35. J. Zhou,Y. Yang, D. Hu, L. Kang*, C. Zhu,D. Tian,X. Lv,K. Govindan, Y. Guo. M. Xu,F. Li, G. Hong*, Z. Liu*,Controlled Growth of Ultrathin Ferromagnetic β-MnSe Semiconductor.SmartMat2022,3, 482−490.IF: 20.4

36. J. Jia, Z. Wang, Y. Liu,F. Li*, Y. Shang, Y. Liu*, Q. Cai, J. Zhao*, A Metallic Cu₂N Monolayer with Planar Tetracoordinated Nitrogen as a Promising Catalyst for CO₂Electroreduction.J. Mater. Chem. A2022,10, 1560–1568. IF: 14.511 Q1被研之成理报道(https://mp.weixin.qq.com/s/eXVOqey_PmSQFxOXU9ShEQ).

37. Y. Sun^#, S. Wang^#, D. Jiao,F. Li*, S. Qiu, Z. Wang, Q. Cai, J. Zhao*, C. Sun*, Two-Dimensional Pt₂P₃Monolayer: A Promising Bifunctional Electrocatalyst with Different Active Sites for Hydrogen Evolution and CO₂Reduction.Chin. Chem. Lett.2022,33, 3987−3992.IF: 8.455 Q1

38. Z. Xu, X. Lv*, W. Gu,F. Li*, MC₂(M = Y, Zr, Nb, and Mo) Monolayers Containing C₂Dimers: Prediction of Anode Materials for High-performance Sodium Ion Batteries.Nanoscale Adv.2021,3, 6617–6627. IF: 4.553 Q2封面论文，本科生第一作者

39. Z. Wang,Y. Liu,F. Li*, J. Zhao*,Controlled 2H/1T Phase Transition in MoS₂Monolayer by Strong Interface with M₂C MXene: A Computational Study.Phys. Chem. Chem. Phys.2021,23, 20107−20116.IF: 3.676 Q2

40. J. Yang^#, L. Yu^#,F. Li*, ComputationalInvestigation of Two-Dimensional Borides with Planar Octacoordinated Main Group Element.Phys. Chem. Chem. Phys.(communication)2021,23, 15904−15907. 本科生第一作者

41. C. Jiang, Z. Lv, S. Lv,L. Sai*,S.K. Wang*,F. Li*, Theoretical Design of Novel Boron-Based NanowiresviaInverse Sandwich Clusters.Front. Chem.2021,9, 753617. IF:5.221 Q2本科生第一作者

42. X. Qiao, X. Lv, Y. Dong, Y. Yang,F. Li*, Two-Dimensional V-VI Binary Nanosheets with Square Lattice: A Theoretical Investigation.Phys. Status Solidi B: Basic Solid State Physics2021,258, 2100178. IF: 1.710 Q3

43. X. Lan, L. Yu, X. Lv,F. Li*, 2D Transition Metal Silicides as Analogs of MXenes: A First-Principles Exploration.Phys. Status Solidi-RRL2021,15,2100048. IF: 2.821 Q2被Advanced Science News报道 (https://mp.weixin.qq.com/s/jKIiibhHhIrPb4NkYRgUaA)

44. Y. Dong, B. Xu, H. Hu, J. Yang,F. Li*, J. Gong*, Z. Chen*, C₉N₄and C₂N₆S₃Monolayers as Promising Anchoring Materials for Lithium-Sulfur Batteries: Weakening the Shuttle EffectsviaOptimizing Lithium Bonds.Phys. Chem. Chem. Phys.2021,23, 12958−12967. IF:3.676 Q2封面论文

45. Y. Dong, X. Lv, L. Yu,F. Li*, J. Gong*, Two-Dimensional Phosphorus-Based Binary Nanosheets for Photocatalyzing Water Splitting: A First-Principles Study.Chem. Phys. Lett.2021,772,138594. IF: 2.328 Q3

46. X. Lv, L. Yu,F. Li*, J. Gong*, Y. He, Z. Chen*, Penta-MS₂(M = Mn, Ni, Cu/Ag and Zn/Cd) Monolayers with Negative Poisson's Ratios and Tunable Bandgaps as Water-Splitting Photocatalysts,J. Mater. Chem. A2021,9), 6993−7004.IF:11.301 Q1 TOP

47. Y. Dong, S. Wang, C. Yu,F. Li*, J. Gong*, J. Zhao*, First-Principles Explorations on the P₈and N₂Assembled Nanowire and Nanosheet,Nano Ex.2021,2, 010004.IF: 4.0

48. Z. Shao,H. Meng,J. Sun, N. Guo, H. Xue*, K. Huang, F. He,F. Li*, Q. Wang*, EngineeringofAmorphous Structure and Sulfur Defect into Ultrathin FeS Nanosheets to AchieveSuperior Electrocatalytic Alkaline Oxygen Evolution,ACS Appl.Mater.Interfaces2020,12,51846−51853.IF:8.456 Q1

49. H. Meng, B. Han,F. Li*, J. Zhao*, Methane Conversion over C₂N-Supported Fe₂Dimers,Catalysts2020,10, 973. IF: 3.520

50. B. Han, H. Meng,F. Li*, J. Zhao*, Fe₃Cluster Anchored on the C₂N Monolayer for Efficient Electrochemical Nitrogen Fixation,Catalysts2020,10, 974. IF: 3.520

51. S. Wang^#, J. Gu^#, Y. Dong, L. Sai,F. Li*,ASuperStableAssembled PNanowire withVariantStructural andMagnetic/ElectronicProperties viaTransitionMetalAdsorption,Nanoscale2020,12, 12454−12461. IF:6.970 Q1

52. X. Lv,F. Li*, J. Gong*,J. Gu, S. Lin,Z. Chen*, Metallic FeSe Monolayer as Anode Materials for Li and Non-Li Ion Batteries: A DFT Study,Phys. Chem. Chem. Phys.2020,22, 8902−8912.IF:3.567

53. Q. Liu,F. Li*, J. Gong*, Theoretical Investigations on the Nanowires Assembled by the V₁@Si₁₂Clusters.J. Clust. Sci.2020,31, 637−642. IF: 2.125

54.F. Li*, X. Lv, J. Gu, K. Tu, J. Gong, P. Jin*, Z. Chen*, Semiconducting SN₂Monolayer with Three-Dimensional Auxetic Properties: A Global Minimum with Tetracoordinated Sulfurs,Nanoscale2020,12, 85–92. IF:6.970 Q1封面论文

55. J. Zhao, Z. Chen, J. Zhao*,F. Li*, Single Mn Atom as a Promising Electrocatalyst for CO Reduction to C₂H₅OH and C₃H₆: A Computational Study,Appl. Surf. Sci.2019,498, 143868. IF:6.182

56.F. Li*, X. Liu, Z. Chen*, 1+1ʹ > 2: Heteronuclear Bi-atom Catalyst Outperforms Its Homonuclear Counterparts for CO Oxidation,Small Methods2019,3,1800480.IF: 12.13 Q1 被研之成理(https://mp.weixin.qq.com/s/TQJ1cEyWYp4Fe04nseuYPQ)和Materials Views(https://mp.weixin.qq.com/s/sEkxx8riFZQO0YoAIp6ZVA)报道.

57. X. Lv,F. Li*, J. Gong*, Z. Chen*, The Dimensional and Hydrogenating Effect on the Electronic Properties of ZnSe Nanomaterials: A Computational Investigation,Phys. Chem. Chem. Phys.2018,20, 24453–24464. IF:4.123

58.F. Li, Z. Chen*, Cu Dimer Anchored C₂N Monolayer: Low-cost and Efficient Catalyst for CO Oxidation,Nanoscale2018,10, 15696–15705. IF: 7.760 Q1

59.F. Li*, F. Yi, J. Gao, H. Zhang, Z. Chen*, Modulating the Electronic Properties of Perovskite via σ−π Interfacial Interactions: A Computational Study,APL Mater.2018,6, 114203.IF:4.335 Q2封面论文

60. Z. Wang, J. Zhao*, Cai Q.,F. Li*, Computational Screening for High-Activity MoS₂Monolayers-Based Catalysts for the Oxygen Reduction Reaction via Substitutional Doping with Transition Metal,J. Mater. Chem. A2017,5, 9842–9851. IF:11.301 Q1 TOP