1. X. Lan, L. Yu, X. Lv, F. Li*, 2D Transition Metal Silicides as Analogs of MXenes: A First-Principles Exploration, Phys. Status Solidi-Rapid Res. Lett. 2021, DOI: 10.1002/pssr.202100048. IF: 3.729 2. 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. A 2021, 9(11), 6993−7004. IF: 11.301 3. Y. Dong, S. Wang, C. Yu, F. Li*, J. Gong*, J. Zhao*, First-Principles Explorations on the P8 and N2 Assembled Nanowire and Nanosheet, Nano Ex. 2021, 2(1), 010004. 4. Z. Shao, H. Meng, J. Sun, N. Guo, H. Xue,* K. Huang, F. He, F. Li,* Q. Wang,* Engineering of Amorphous Structure and Sulfur Defect into Ultrathin FeS Nanosheets to Achieve Superior Electrocatalytic Alkaline Oxygen Evolution, ACS Appl. Mater. & Interfaces, 2020, 12(46), 51846−51853. IF: 8.456 5. H. Meng, B. Han, F. Li,* J. Zhao,* Methane Conversion over C2N-Supported Fe2 Dimers, Catal. 2020, 10(9), 973. IF: 3.520 6. B. Han, H. Meng, F. Li,* J. Zhao,* Fe3 Cluster Anchored on the C2N Monolayer for Efficient Electrochemical Nitrogen Fixation, Catal. 2020, 10(9), 974. IF: 3.520 7. S. Wang, J. Gu, Y. Dong, L. Sai, F. Li,* A Super Stable Assembled P Nanowire with Variant Structural and Magnetic/Electronic Properties via Transition Metal Adsorption, Nanoscale 2020, 12(23), 12454−12461. IF: 6.970 8. 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(16), 8902−8912. IF: 3.567 9. Q. Liu, F. Li,* J. Gong,* Theoretical Investigations on the Nanowires Assembled by the V1@Si12 Clusters. J. Clust. Sci. 2020, 31(3), 637−642. IF: 2.125 10. F. Li,* X. Lv, J. Gu, K. Tu, J. Gong, P. Jin,* Z. Chen,* Semiconducting SN2 Monolayer with Three-Dimensional Auxetic Properties: A Global Minimum with Tetracoordinated Sulfurs, Nanoscale 2020, 12 (1), 85–92. IF: 6.970 Highlighted as a journal cover. 11. 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 12. F. Li,* X. Liu, Z. Chen,* 1+1ʹ > 2: Heteronuclear Bi-atom Catalyst Outperforms Its Homonuclear Counterparts for CO Oxidation, Small Methods 2019, 3(9), 1800480. IF: 12.13 Highlighted by yanzhichengli (https://mp.weixin.qq.com/s/TQJ1cEyWYp4Fe04nseuYPQ) and Materials Views (https://mp.weixin.qq.com/s/sEkxx8riFZQO0YoAIp6ZVA). 13. 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(37), 24453–24464. IF: 4.123 14. F. Li, Z. Chen,* Cu Dimer Anchored C2N Monolayer: Low-cost and Efficient Catalyst for CO Oxidation, Nanoscale 2018, 10 (33), 15696–15705. IF: 7.760 15. 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(11), 114203. IF: 4.335 Highlighted as a journal cover. 16. Z. Wang, J. Zhao,* Cai Q., F. Li,* Computational Screening for High-Activity MoS2 Monolayers-Based Catalysts for the Oxygen Reduction Reaction via Substitutional Doping with Transition Metal, J. Mater. Chem. A 2017, 5(20), 9842–9851. IF: 11.301 17. F. Li, C. R. Cabrera, J. Wang, Z. Chen,* A Cr2CO2 Monolayer as Promising Cathode for Lithium and Non-lithium Ion Batteries: A Computational Exploration, RSC Adv. 2016, 6(85), 81591–81596. IF: 3.289 18. F. Li, L. Li, X. Liu, X. C. Zeng,* Z. Chen,* High-Performance Ru1/CeO2 Single-Atom Catalyst for CO Oxidation: A Computational Exploration, ChemPhysChem 2016, 17(20), 3170–3175. IF: 3.138 19. F. Li, K. Tu, H. Zhang, Z. Chen,* Flexible Structural and Electronic Properties of Pentagonal B2C Monolayer via External Strain: A Computational Investigation, Phys. Chem. Chem. Phys. 2015, 17(37), 24151–24156. IF: 4.493 20. F. Li, Y. Li, X. C. Zeng, Z. Chen,* Exploration of High-Performance Single-Atom Catalysts on Support M1/FeOx for CO Oxidation via Computational Study, ACS Catal. 2015, 5(2), 544–552. IF: 12.350 Highlighted as a journal cover. 21. F. Li, C. R. Cabrera, Z. Chen,* Theoretical Design of MoO3-Based High-Rate Lithium Ion Battery Electrodes: The Effect of Dimensionality Reduction, J. Mater. Chem. A 2014, 2(45), 19180–19188. IF: 11.301 Highlighted as a journal cover. 22. F. Li, K. Tu, Z. Chen,* Versatile Electronic Properties of VSe2 Bulk, Few-layer, Monolayer, Nanoribbons and Nanotubes: A Computational Exploration, J. Phys. Chem. C 2014, 118(36), 21264–21274. IF: 4.772 23. F. Li, D. Jiang, Z. Chen,* Computational Quest for Spherical B68C12 Fullerenes with ‘Magic’ π-Electrons and Quasi-planar Tetra-coordinated Carbon, J. Mol. Model. 2014, 20(2), 2085. IF: 1.736 24. F. Li, Z. Chen, Tuning Electronic and Magnetic Properties of MoO3 Sheets by Cutting, Hydrogenation, and External Strain: A Computational Investigation, Nanoscale 2013, 5(12), 5321−5333. IF: 7.394 Highlighted as a journal cover. 25. F. Li, P. Jin, D. Jiang, S. Zhang, J. Zhao,* Z. Chen,* B80 and B101−103 Clusters: Remarkable Stability of the Core-shell Structures Established by Validated Density Functionals, J. Chem. Phys. 2012, 136(7), 074302. IF: 2.952 #6 of the Most Cited 2012 Articles Published in The Journal of Chemical Physics as of 12 March 2013, out of 2579 papers published in JCP in 2012. 26. F. Li, J. Zhao, Z. Chen,* Fe-Anchored Graphene Oxide: A Low-Cost and Easily Accessible Catalyst for Low-Temperature CO Oxidation, J. Phys. Chem. C 2012, 116(3), 2507−2514. IF: 4.772 27. F. Li, Y. Liu, L. Wang, J. Zhao,* Z. Chen,* Improved Stability of Water Clusters (H2O)n (n = 30−48): An Investigation of Monte Carlo Search Combined with DFT Computations, Theor. Chem. Acc. 2012, 131, 1163. IF: 2.233 28. F. Li, D. Jiang,* X. C. Zeng, Z. Chen,* Mn Monolayer Modified Rh for Syngas-to-Ethanol Conversion: A First-Principles Study, Nanoscale 2012, 4(4), 1123−1129. IF: 7.394 Highlighted as a journal cover. 29. F. Li, L. Wang, J. Zhao,* J. R. Xie, K. E. Riley, Z. Chen,* What is the Best Density Functional to Describe Water Clusters: Evaluation of Widely Used Density Functionals with Various Basis Sets for (H2O)n (n = 1−10), Theor. Chem. Acc. 2011, 130, 341−352. IF: 2.233 30. F. Li, Z. Chen*, “Graphene-Based Materials as Nanocatalysts”, Book chapter in Graphene Chemistry: Theoretical Perspectives, Chapter 15, edited by De-en Jiang, Zhongfang Chen, John Wiley & Sons, 2013, ISBN: 978-1-119-94212-2.
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