2022年
1.Huang K, Lin C, Yu G,Du P., Xie X., T H., H T*, Li, X. B*, Lei M*& Wu, H*. Ru/Se‐RuO2 Composites via Controlled Selenization Strategy for Enhanced Acidic Oxygen Evolution[J]. Advanced Functional Materials, 2022: 2211102.
2.Huang, B. Y., Tan, J. Q., Zhang, C. J., & Li, X. B*. An accurate and general local electronic structural descriptor for oxygen reduction on metal surface alloys: potential of breaking scaling relationship and application to PtZn ones with superior activity. Applied Surface Science, 2022: 15332
3. Yu G Q, Yin W J, Li X B*. Predicted superior hydrogen evolution activities of MoC via surface dopant. International Journal of Hydrogen Energy, 2022, 47(28): 13664-13673.
4. Zhu Y N, Li X. B*, Zhang Q, Feng P*. Which Is Better for Hydrogen Evolution on Metal@ MoS2 Heterostructures from a Theoretical Perspective: Single Atom or Monolayer. ACS Applied Materials & Interfaces, 2022.
5.Liu Y, Tang B W, Wen B, Li X. B, et al. Non-metal atom modified SnS2 sheet for CO2 photoreduction with significant activity and selectivity improvements: A first-principles study. Applied Surface Science, 2022, 584: 152618. 5.
6. Chen Y, Zhang H, Wen B, Li X. B, et al. The Role of Permanent and Induced Electrostatic Dipole Moments for Schottky Barriers in Janus MXY/Graphene Heterostructures: a First Principles Study. Dalton Transactions, 2022.
7. Tan H J, Zhang H H, Li X B, et al. Crucial Role of Crystal Field on Determining the Evolution Process of Janus MoSSe Monolayer: A First-Principles Study[J]. The Journal of Physical Chemistry Letters, 2022, 13(40): 9287-9294.
8. Zhang H, Deng D, Zou D F, Li X B, et al. The unique photoelectronic properties of the two-dimensional Janus MoSSe/WSSe superlattice: a first-principles study[J]. Dalton Transactions, 2022, 51(42): 16102-16110.
2021年
1.Huang B Y, Yu G Q, Yin W J, Zheng F P*, Li X. B*. Electronic structural descriptors for hydrogen evolution and superior catalytic activity of graphene based structures. Applied Surface Science, 2021, 569: 151009.
2. Yuan X R#, Chen S M#, Li J L*, Xie J. Yan G H, Liu B T, Li X. B*, Li R, Pan L K, Mai W J*. Understanding the improved performance of sulfur‐doped interconnected carbon microspheres for Na-ion storage. Carbon Energy, 2021, 3(4): 615-626.
3. Yu G Q, Huang B Y, Chen S M, Liao J W, Yin W J, Teobaldi G, Li X. B*. The combined role of faceting and heteroatom doping for hydrogen evolution on a WC electrocatalyst in aqueous solution: a density functional theory study[J]. The Journal of Physical Chemistry C, 2021, 125(8): 4602-4613.
4. Liao J W, Lu X, Huang B Y, Yu G Q, Li X. B*. Hydrogen evolution on different facets of δ1-MoN and δ3-MoN: Considering the adsorbed oxygen and hydroxyl by Surface Pourbaix diagrams. International Journal of Hydrogen Energy, 2021, 46(13): 9077-9086.
5. Yin W, Tan H, Ding P, Wen B, Li X. B, et al. Recent Advances in Low-Dimensional Janus Materials: a Theory and Simulation Perspective. Materials Advances, 2021.
6. Yin W J, Liu Y, Wen B, Li X. B, et al. The unique carrier mobility of monolayer Janus MoSSe nanoribbons: a first-principles study. Dalton Transactions, 2021, 50(29): 10252-10260.
7.Zhao Z, Hou T, Wu N, …, Li X. B, et al. Polycrystalline few-Layer graphene as a durable anticorrosion film for copper. Nano Letters, 2021, 21(2): 1161-1168.
2020年
1.Li J, Song J, Huang B Y, Liang B F, …, Jin Y S*, Li X. B*, Meng H*. Enhancing the oxygen evolution reaction performance of NiFeOOH electrocatalyst for Zn-air battery by N-doping. Journal of catalysis, 2020, 389: 375-381.
2.Zheng F#, Li X B#, Tan P, et al. Emergent superconductivity in two-dimensional NiTe 2 crystals. Physical Review B, 2020, 101(10): 100505.
3. Xie J, Li J*, Li X, Lei H, Zhuo W C, Li X B, et al. Ultrahigh “relative energy density” and mass loading of carbon cloth anodes for K-ion batteries. CCS Chemistry, 2021, 3(2): 791-799.
4.Yin W J, Wen B, Ge Q, Li X. B, et al. Activity and selectivity of CO2 photoreduction on catalytic materials. Dalton Transactions, 2020, 49(37): 12918-12928.
2019年
1. Li J, Zhuang N, Xie J, Li X, Zhuo W, Wang H, Na J B, Li X. B*, Yamauci Y*, Mai W J*. K‐ion storage enhancement in Sb2O3/reduced graphene oxide using ether‐based electrolyte. Advanced Energy Materials, 2020, 10(5): 1903455.
2. Wang Z#, Luo H#, Lin R, Li X. B*, Mai W J*. Theoretical calculation guided electrocatalysts design: Nitrogen saturated porous Mo2C nanostructures for hydrogen production. Applied Catalysis B: Environmental, 2019, 257: 117891.
3. Yu G Q, Huang B Y, Chen X, Wang D, Zheng F P, Li X. B*. Uncovering the surface and phase effect of molybdenum carbides on hydrogen evolution: a first-principles study. The Journal of Physical Chemistry C, 2019, 123(36): 21878-21887.
4. He Q, Chen X*, Chen S, Liu L, Zhou F, Li X. B,Wang G. Electrochemical hydrogen evolution at the interface of monolayer VS2 and water from first-principles calculations. ACS applied materials & interfaces, 2018, 11(3): 2944-2949.
5. Huang Q, Qiu Y, Luo H, Yuan Y, Li X. B, Wang Z*, Mai W*. p-Type NiO modified BiVO4 photoanodes with enhanced charge separation and solar water oxidation kinetics. Materials Letters, 2019, 249: 128-131.
2018年
1.Li X B*, Cao T, Zheng F, Chen X*. Computational screening of electrocatalytic materials for hydrogen evolution: platinum monolayer on transitional metals. The Journal of Physical Chemistry C, 2018, 123(1): 495-503.
2. Guo P#, Wu J#, Li X B#, Luo J, Lau W M, Liu H*, Sun X L*, Liu L M*. A highly stable bifunctional catalyst based on 3D Co (OH) 2@ NCNTs@ NF towards overall water-splitting. Nano Energy, 2018, 47: 96-104.
3. Chen S, Chen X*, Wang G, Liu L, He Q, Li X B,,Cui N. Reaction mechanism with thermodynamic structural screening for electrochemical hydrogen evolution on monolayer 1T′phase MoS2. Chemistry of Materials, 2018, 30(15): 5404-5411.
2017年
1.Li J#, Yin H M#, Li X B#, Okunishi E#, Shen Y L, Tang Z K, …, Liu L M*, Luo J*, Ding Y*. Surface evolution of a Pt–Pd–Au electrocatalyst for stable oxygen reduction. Nature Energy, 2017, 2(8): 1-9.
2. Yin W J, Krack M, Li X B, et al. Periodic continuum solvation model integrated with first-principles calculations for solid surfaces. Progress in Natural Science: Materials International, 2017, 27(2): 283-288.
3.Liu X, Xi W, Li C, Li X B, et al. Nanoporous Zn-doped Co3O4 sheets with single-unit-cell-wide lateral surfaces for efficient oxygen evolution and water splitting. Nano Energy, 2018, 44: 371-377.
2016年及以前
1. Lv Q#, Sun H#, Li X B#, et al. Ultrahigh capacitive performance of three-dimensional electrode nanomaterials based on α-MnO2 nanocrystallines induced by doping Au through Å-scale channels. Nano Energy, 2016, 21: 39-50.
2. Cao T, Li X B, Liu L*, Zhao J*. Electric field and strain tunable electronic structures in monolayer Black Phosphorus. Computational Materials Science, 2016, 112: 297-303.
3. Li X B, Guo P, Cao T F, Lau W M, Liu L M*. Structures, stabilities and electronic properties of defects in monolayer black phosphorus. Scientific reports, 2015, 5(1): 1-11.
4. Li X B, Guo P, Zhang Y N, Peng R F, Zhang H, Liu L M*. High carrier mobility of few-layer PbX (X= S, Se, Te). Journal of Materials Chemistry C, 2015, 3(24): 6284-6290.
5. Tang Z K, Li X B, Zhang D Y, Zhang Y N, Liu L M*. Two-dimensional square-pyramidal VO 2 with tunable electronic properties. Journal of Materials Chemistry C, 2015, 3(13): 3189-3197.
6. Li X B, Guo P, Wang D, Zhang Y, Liu L M*. Adaptive cluster expansion approach for predicting the structure evolution of graphene oxide[J]. The Journal of Chemical Physics, 2014, 141(22): 224703.
7.He Z H, Li X B, Zhu W J, Liu L M*, Ji G F.. Effect of water on gas explosions: combined ReaxFF and ab initio MD calculations. RSC Advances, 2014, 4(66): 35048-35054.
8. He Z H, Li X B, Liu L M*, Zhu W*. The intrinsic mechanism of methane oxidation under explosion condition: A combined ReaxFF and DFT study. Fuel, 2014, 124: 85-90.
9. Liu J, Li X B, Wang D, Liu H, Peng P*, Liu L M*. Single-layer Group-IVB nitride halides as promising photocatalysts. Journal of Materials Chemistry A, 2014, 2(19): 6755-6761.
10. Wei X L, Zhang H, Guo G C, Li X B, Lau W M, Liu L M*. Modulating the atomic and electronic structures through alloying and heterostructure of single-layer MoS2. Journal of Materials Chemistry A, 2014, 2(7): 2101-2109.
11. Liu J, Li X B, Wang D, Lau W M, Peng P*, Liu L M*. Diverse and tunable electronic structures of single-layer metal phosphorus trichalcogenides for photocatalytic water splitting. The Journal of Chemical Physics, 2014, 140(5): 054707.
12. Liu J, Li X B, Zhang H, Zhang H, Zhang H b, Peng P*, Liu L M* . Electronic structures and optical properties of two-dimensional ScN and YN nanosheets. Journal of Applied Physics, 2014, 115(9): 093504.
13. Zhang H, Li X B, Liu L M*. Tunable electronic and magnetic properties of WS2 nanoribbons[J]. Journal of Applied Physics, 2013, 114(9): 093710.