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Home – Partnership for Research 鈥& Education in Materials – Research – Publications – Dr. Lu Publications

Dr. Gang Lu

Director

Department of Physics and Astronomy鈥

18111 Nordhoff Street 鈥
Northridge, CA 91330-8311

Office: LO1103

Phone: (818) 677-2021
Fax: (818) 677-3234

Dr. Lu Publications

  1. J. Liu, X. Zhang and G. Lu, "Moir茅 Magnetism and Moir茅 Excitons in Twisted CrSBr Bilayers鈥, Proc. Natl. Acad. Sci. USA 122 (1), e2413326121 (2025).聽
  2. Z. Qin, J. Li, Q. Wu, N. Sathishkumar, X. Liu, J. Lai, J. Mao, L. Xie, S. Li, G. Lu, R. Cao, P. Yan, Y. Huang, and Q. Li, 鈥淭opologically Close-Packed Frank-Kasper C15 Phase Intermetallic Ir Alloy Electrocatalysts Enables High-Performance Proton Exchange Membrane Water Electrolyzer鈥, Adv. Mater. 36 (47), 2412541 (2024). 聽
  3. Z. Zhao and G. Lu, "Nonbonding Metal鈭扢etal Interaction in Metal鈭扤itrogen鈭扖arbon Single-Atom Catalysts Boosts CO Electroreduction", J. Phys. Chem. Lett. 15, 9738-9745 (2024).
  4. S. Zhang, L. Jin, Y. Lu, L. Zhang, J. Yang, Q. Zhao, D. Sun, J. J. P. Thompson, B. Yuan, K. Ma, Akriti, J. Y. Park, Y. H. Lee, Z. Wei, B. P. Finkenauer, D. D. Blach, S. Kumar, H. Peng, A. Mannodi-Kanakkithodi, Y. Yu, E. Malic, G. Lu, L. Dou, L. Huang, 鈥淢oir茅 Superlattices in Twisted Two-Dimensional Halide Perovskites鈥, Nature Mater. 23, 1222-1229 (2024).聽
  5. J. Liang, Y. Wan, H. Lv, X. Liu, F. Lv, S. Li, J. Xu, Z. Deng, J. Liu, S. Zhang, Y. Sun, M. Luo, G. Lu, J. Han, G. Wang, Y. Huang, S. Guo, and Q. Li, 鈥淢etal Bond Strength Regulation Enables Large-scale Synthesis of Intermetallic Nanocrystals for Practical Fuel Cells鈥, Nature Mater. 23, 1259-1267 (2024).聽
  6. J. Liang, S. Li, X. Liu, Y. Wan, Y. Xia, H. Shi, S. Zhang, H. Wang, G. Lu, G. Wu, Y. Huang and Q. Li, 鈥淕as-Balancing Adsorption Strategy towards Noble-Metal-based Nanowire Electrocatalysts鈥, Nature Catal. 7, 719-732 (2024).聽
  7. Z. Lin,聽N. Sathishkumar, Y. Xia, S. Li, X. Liu, J. Mao, H. Shi, G. Lu, T. Wang, H. Wang, Y. Huang, L. Elbaz and Q. Li, 鈥淭ailoring Zirconia Supported Intermetallic Platinum Alloy via Reactive Metal-Support Interactions for High-Performing Fuel Cells鈥, Angew. Chem. 63 (26), e202400751 (2024).聽
  8. L. Zeng. Z. Zhao, Q. Huang, C. Zhou, W. Chen, K. Wang, M. Li, F. Lin, H. Luo, Y. Gu, L. Lu, S. Zhang, F. Lv, G. Lu, M. Luo, S. Guo, 鈥淪ingle-atom Cr-N4 Sites with High Oxophilicity Interfaced with Pt Atomic Clusters for Practical Alkaline Hydrogen Evolution Catalysis鈥, J. Am. Chem. Soc. 145, 21432-21441 (2023).
  9. K. Wei, H. Lin, X. Zhao, Z. Zhao, N. Marinkovic, M. Morales, Z. Huang, L. Perlmutter, H. Guan, C. Harris, M. Chi, G. Lu, K. Sasaki, and S. Sun, "Au/Pt bimetallic nanowires with stepped Pt sites for enhanced C-C cleavage in C2+ alcohol electro-oxidation reactions",聽J. Am. Chem. Soc.聽145, 19076-19085 (2023).
  10. H. Guo, X. Zhang and G. Lu, "Pseudo-heterostructure and Condensation of 1D Moir茅 Excitons in Twisted Phosphorene Bilayers", Sci. Adv. 9, eadi5404 (2023)聽
  11. X. Bai, Z. Zhao and G. Lu, 鈥淏reaking the Scaling Relationship on Single-Atom Embedded MBene for Selective CO2 Electroreduction鈥, J. Phys. Chem. Lett. 14, 5172-5180 (2023).
  12. L. Llanes, A. T. Lill, Y. Wan, S. Chae, A. Yi, H. J. Kim, L. Sepunaru, J. Read de Alaniz, G. Lu, G. C. Bazan, and T. Q. Nguyen, 鈥淪ide-chain Engineering of Self-Doped Conjugated Polyelectrolytes for Organic Electrochemical Transistors鈥, J. Mater. Chem. C 11, 8274 (2023).
  13. X. Liu, Z. Zhao, J. Liang, S. Li, G. Lu, C. Priest, T. Wang, J. Han, G. Wu, X. Wang, Y. Huang, and Q. Li, 鈥淚nducing Covalent Atomic Interaction in Intermetallic Pt Alloy Nanocatalysts for High-Performance Fuel Cells鈥, Angew. Chem. 62, e202302134聽(2023).聽
  14. H. Zheng, H. Guo, S. Chen, B. Wu, S.i Li, J. He, Z. Liu, G. Lu, X. Duan, A. Pan and Y. Liu, "Strong Interlayer Coupling in Twisted Transition Metal Dichalcogenide Moir茅 Superlattices",聽Adv. Mater. 35, 2210909 (2023).聽
  15. J. Liu, G. Lu and X. Zhang, "Exciton Dispersion and Exciton-Phonon Interaction in Solids by Time-Dependent Density Functional Theory", J. Chem.聽Phys. 158, 044116 (2023) 聽聽
  16. Z. Lin, J. Liu, S. Li, J. Liang, X. Liu, L. Xie, G. Lu, J. Han, and Q. Li, 鈥淎nti-Corrosive SnS2/SnO2 Heterostructured Support for Pt Nanoparticles Enables Remarkable Oxygen Reduction Catalysis via Interfacial Enhancement鈥, Adv. Funct. Mater. 33, 2211638 (2022).聽鈥
  17. J. Liu, X. Zhang and G. Lu, "Non-Adiabatic Exciton Dynamics in van der Waals Heterostructures",聽J. Phys. Chem. Lett. 13, 11760-11769 (2022). (invited Perspective)
  18. Z. Zhao and G. Lu, "Dual-Site Functionalization on Supported Metal Monolayer Electrocatalysts for Selective CO2 Reduction", Adv. Energy Mater. 13, 2203138 (2023).鈥
  19. Y. Wan, X. Zhang, G. C. Bazan, T. Q. Nguyen, and G. Lu, 鈥淧olarons in Conjugated Polyelectrolytes: A First-Principles Perspective鈥, Adv. Funct. Mater. 32, 2209394 (2022).聽
  20. S. Li, J. Liu, J. Liang, Z. Lin, X. Liu, Y. Chen, G. Lu, C. Wang, P. Wei, J. Han, Y. Huang, G. Wu, and Q. Li, 鈥淭uning Oxygen Vacancy in SnO2 Inhibits Pt Migration and Agglomeration Towards High-Performing Fuel Cells鈥, Appl. Catal. B. 320, 122017聽(2022).
  21. H. Guo, X. Zhang and G. Lu, 鈥淭uning Moir茅 Excitons in Janus Heterobilayers for High Temperature Bose-Einstein Condensation鈥 Sci. Adv. 8, eabp9757聽(2022).聽
  22. J. Liu, X. Zhang and G. Lu, 鈥淎uger Processes and Excited State Dynamics in WS2/Graphene Heterostructures: A First-Principles Perspective鈥, J. Phys. Chem. Lett. 13, 7371-7379 (2022).
  23. L. Zeng, Z. Zhao, F. Lv, Z. Xia, S. Lu, J. Li, K. Sun, K. Wang, Y. Sun, Q. Huang, Y. Chen, Q. Zhang, L. Gu, G. Lu, and S. Guo,聽鈥淎nti-Dissolution Pt Single Site with Pt(OH)(O3)/Co(P) Coordination for Efficient Alkaline Water Splitting Electrolyzer鈥, Nature Comm. 13, 3822 (2022).聽
  24. Z. Zhao and G. Lu, "Circumventing the Scaling Relationship on Bimetallic Monolayer Electrocatalysts for Selective CO2 Reduction", Chem. Sci. 13, 3880-3887 (2022).聽
  25. H. Xiang, J. Zu, H. Jiang, L. Xu and G. Lu and X. Zhang, 鈥淯nderstanding Quantum Plasmonic Enhancement in Nanorod Dimers from Time-Dependent Orbital Free Density Functional Theory鈥, J. Phys. Chem. C 126, 5046鈥5054聽(2022).聽
  26. Y. Li, H. Zhou, F. Gao, G. Lu, G. H. Lu and F. Liu,聽鈥淗ydrogen Induced Dislocation Core Reconstruction in BCC Tungsten鈥, Acta Mater. 226, 117622 (2022).聽
  27. J. Liu, Z. Li, X. Zhang and G. Lu, "Unraveling Energy and Charge Transfer in Type-II van der Waals Heterostructures", npj聽Comput. Mater. 7, 191 (2021). 聽
  28. Y. Zhang, G. Li, Z. Zhao, L. Han, Y. Feng, S. Liu, B. Xu, H. Liao, G. Lu, H. L. Xin and and X. Q. Huang, 鈥淎tomically Isolated Rh Sites within Highly Branched Rh2Sb Nanostructures Enhances Bifunctional Hydrogen Electrocatalysis鈥, Adv. Mater. 33, 2105049聽(2021).
  29. L. Zhang, X. Zhang and G. Lu, "One-Dimensional Flat Bands and Anisotropic聽Moir茅聽Excitons in Twisted Tin Sulfide Bilayers", Chem. Mater. 33, 7432-7440 (2021).
  30. H. Guo, X. Zhang and G. Lu, 鈥淢oir茅 Excitons in Defective van der Waals Heterostructures鈥,聽Proc. Natl. Acad. Sci. USA聽118, e2105468118聽(2021).
  31. M. Li, Z. Zhao, W. Zhang, Q. Zhang, M. Luo, L. Tao, Z. Xia, Y. Chao, K. Yin, W. Yang, Y. Yu, L. Gu, G. Lu, and S. Guo, 鈥淪ub-monolayer YOx/MoOx on Ultrathin Pt Nanowires Boosts Alcohol Oxidation Electrocatalysis鈥, Adv. Mater. 33, 2103762 (2021).鈥
  32. Z. Miao, X. Wang, Z. Zhao, W. Zuo, S. Chen, Z. Li, Y. He, J. Liang, F. Ma, H. L. Wang, G. Lu, Y. Huang, G. Wu, Q. Li, 鈥淚mproving the Stability of Non-Noble Metal M-N-C Catalysts for Proton Exchange Membrane Fuel Cells through M-N Bond Length and Coordination Regulation鈥, Adv. Mater. 33, 2006613 (2021).
  33. Y. Feng, Z. Zhao, F. Li, L. Bu, Q. Shao, L. Bu, L. Li, J. Wu, X. Zhu, G. Lu, and X. Huang, 鈥淗ighly Surface-Distorted Pt Superstructures for Multifunctional Electrocatalysis鈥, Nano Lett. 21, 5075-5082 (2021).
  34. Y. Wan, F. Ramirez, X. Zhang, T. Q. Nguyen, G. C. Bazan and G. Lu, "Data Driven Discovery of Conjugated Polyelectrolytes for Optoelectronic and Photocatalytic Applications",聽npj Comput. Mater. 7, 69 (2021).聽鈥
  35. L. Zhang, X. Zhang and G. Lu, "Predictions of Moir茅 Excitons in Twisted Two-Dimensional Organic-Inorganic Halide Perovskites", Chem. Sci. 12, 6073-6080 (2021).聽
  36. G. Zhou, G. Lu, and O. V. Prezhdo, 鈥淢odeling Auger Processes with Non-Adiabatic Molecular Dynamics鈥, Nano Lett. 21, 756-761 (2021). 聽聽
  37. M. Li, Z. Zhao, Z. Xia, M. Luo, Q. Zhang, Y. Qin, L. Tao, K. Yin, Y. Chao, L. Gu, W. Yang, Y. Yu, G. Lu, and S. Guo, 鈥淓xclusive Strain Effect Boosts Overall Water Splitting in PdCu/Ir Core/Shell Nanocrystals鈥, Angew. Chem. 60, 8243-8250 (2021).聽鈥
  38. Y. Gao, J. Liu, X. Zhang and G. Lu, "Unraveling Structural and Optical Properties of Two-Dimensional MoxW1-xS2 Alloys", J. Phys. Chem. C. 125, 774-781聽(2021) (invited contribution to聽Emily A. Carter Festschrift).
  39. H. Xie, Y. Wan, X. Wang, T. Wang, G. Lu, G. Chai, G. Wu, and Q. Li, 鈥淏oosting Pd-Catalysis for Electrochemical CO2 Reduction to CO on Bi-Pd Single Atom Alloy Nanodendrites鈥, Applied Catalysis B 289, 119783聽(2021).
  40. J. Liu, Z. Li, J. Wang, X. Zhang, X. W. Zhan, and G. Lu, "Charge Separation Boosts Exciton Diffusion in Fused Ring Electron Acceptors", J. Mater. Chem. A 8, 23304-23312 (2020). 聽
  41. H. Guo, X. Zhang and G. Lu, 鈥淪hedding Light on Moir茅 Excitons: A First-Principles Perspective鈥, Sci. Adv. 6, eabc5638 (2020).聽
  42. L. Zhang, X. Zhang and G. Lu, 鈥淚ntramolecular Band Alignment and Spin-Orbit Coupling in Two-Dimensional Halide Perovskites鈥, J. Phys. Chem. Lett. 11, 6982-6989聽(2020).聽
  43. F. Ma, Y. Wan, X. Wang, X. Wang, J. Liang, Z. Miao, T. Wang, C. Ma, G. Lu, J. Han, Y. Huang, and Q. Li, "Bifunctional Atomically Dispersed Mo-N2/C Nanosheets Boost Lithium Sulfide Deposition/Decomposition for Stable Lithium-Sulfur Batteries", ACS Nano 14, 10115-10126 (2020).
  44. Z. Niu, Y. Wan, M. Zhang, Y. He, B. Liu, Z. Chen, H. Luo, J. Chai, G. Lu, and K. Yan, 鈥淚n-situ Regulation of Formic Acid Oxidation via Elastic Strains鈥, J. Catal. 389, 631-635聽(2020).
  45. Z. Zhao and G. Lu, "Bimetallenes for Selective Electrocatalytic Conversion of CO2: A First-Principles Study", J. Mater. Chem. A 8, 12457-12462聽(2020).
  46. J. Liu, X. Zhang and聽G. Lu, 鈥淓xcitonic Effect Drives Ultrafast Dynamics in Van der Waals Heterostructures鈥, Nano Lett. 20, 4631-4637 (2020). 聽
  47. J. Liang, Z. Zhao, N. Li, X. Wang, S. Li, X. Liu, G. Lu, Y. Huang, B. J. Hwang, Y. Huang, D. Su, and Q. Li, 鈥淔enton Reaction Resistant L10-PtZn Nanoparticles Boost Oxygen Reduction via Biaxial Strains鈥, Adv. Energy Mater. 10, 2000179聽(2020).鈥
  48. L. Zhang, X. Zhang and G. Lu, "Band Alignment in Two-Dimensional Halide Perovskite Heterostructures: Type I or Type II?",聽J. Phys. Chem. Lett. 11, 2910-2916 (2020).聽
  49. W. Ma, X. Zhang, Z. Xu, H. Guo, G. Lu and S. Meng, 鈥淩educing Anomalous Hysteresis in Perovskite Solar Cells by Suppressing Interfacial Ferroelectric Order鈥, ACS Appl. Mater. Inter. 12, 12275-12284 (2020). 聽
  50. L. Zhao, Y. Zhang, Z. Zhao, Q. H. Zhang, L. Huang, L. Gu, G. Lu, J. S. Hu and L. J. Wan, "Steering Elementary Steps towards Efficient Alkaline Hydrogen Evolution via Size-Dependent Ni/NiO Nanoscale Heterosurfaces", 聽National Sci. Rev. 7, 27-36 (2020).聽
  51. M. Li, Z. Zhao, Z. Xia, Y. Yang, M. Luo, Y. Huang, Y. Sun, Y. Chao, W. Yang, W. Yang, Y. Yu, G. Lu, and S. Guo, 鈥淟avender-Like Ga-Doped Pt3Co Nanowires for Highly Stable and Active Electrocatalysis鈥, ACS Catal. 10, 3018-3026 (2020).鈥
  52. X. Zhang, G. Lu, R. Baer, E. Rabani, D. Neuhauser, "Linear Response Time-Dependent Density Functional Theory with Stochastic Range-Separated Hybrids",聽J.聽Chem. Theory Comput.聽16, 1064-1072 (2020).
  53. H. Xiang, Z. Wang, L. Xu, X. Zhang and G. Lu, "Quantum Plasmonics in Nanorods: A Time-Dependent Orbital-Free Density Functional Theory Study with Thousands of Atoms", J. Phys. Chem. C 124, 945-951 (2020).鈥
  54. G. Nan, X. Zhang and G. Lu, "Self-Healing of Photocurrent Degradation in Perovskite Solar Cells: Role of Defect-Trapped Excitons鈥, J. Phys. Chem. Lett.聽10, 7774-7780 (2019).聽
  55. Z. Yin, C. Yu, X. Guo, M. Shen, N. Li, M. Muzzio, J. Li, H. Liu, H. Lin, G. Lu, D. Su and S. Sun,聽"Cu3N Nanocubes for Selective Electrochemical Reduction of CO2 to Ethylene", Nano Lett. 19, 8658-8663 (2019).聽
  56. M. Luo,聽Z. Zhao, Y. Zhang, Y. Sun, Y. Xing, F. Lv, Y. Yang, X. Zhang, S. Hwang, Y. Qin, J. Ma, F. Lin, D. Su, G. Lu and聽S. Guo, "PdMo Bimetallene for Oxygen Reduction Catalysis", Nature 574, 81-85 (2019).
  57. C. Yu, X. Guo, Z. Yin, Z. Zhao, X, Li, J. Robinson, G. Lu, C. T. Seto and S. Sun, 鈥淗ighly Efficient AuPd Nanoparticle Catalyst for Synthesizing Polybenzoxazole with Controlled Polymerization鈥, Matter 1, 1631-1643 (2019).
  58. Y. Li, H. B. Zhou, L. Liang, N. Gao, H. Deng, F. Gao, G. Lu and G. H. Lu, 鈥淭ransition from Ductilizing to Hardening in Tungsten: The Dependence on Rhenium Distribution鈥, Acta Mater. 181, 110-123 (2019).
  59. J. Liang, N. Li, Z. Zhao, L. Ma, X. Wang, S. Li, X. Liu, T. Wang, Y. Du,聽G. Lu, Y. Huang, D. Su and Q. Li, 鈥淭ungsten-Doped L10-PtCo Ultrasmall Nanoparticles as High-Performance Fuel Cell Cathode鈥, Angewandte Chemie Intl. Ed. 58, 15471-15477 (2019).聽
  60. W. Li, X. Zhang and G. Lu, "Unraveling Photoexcitation Dynamics at 鈥淒ots-in-a-Perovskite鈥 Heterojunctions from First-Principles", J. Mater. Chem. A 7, 18012-18019 (2019)
  61. Y. Gao, M.L. Zhang, X. Zhang and G. Lu, "Decreasing Exciton Binding Energy in Two-Dimensional Halide Perovskites by Lead Vacancies", J. Phys. Chem. Lett. 10, 3820 (2019).
  62. T. Wang, J. Liang, Z. Zhao, S. Li, G. Lu, Z. Xia, C. Wang, J. Han, C. Ma, Y. Huang, Q. Li,聽"Sub-6 nm Fully Ordered L10-Pt-Ni-Co Nanoparticles Enhance Oxygen Reduction via Co Doping Induced Ferromagnetism Enhancement and Optimized Surface Strain", Adv. Energy Mater. 9, 1803771 (2019).
  63. Z. Zhao and G. Lu, "Cu-Based Single-Atom Catalysts Boost Electroreduction of CO2 to CH3OH: First-Principles Predictions", J. Phys. Chem. C 123, 4380-4387 (2019) .聽
  64. M. L. Zhang, X. Zhang, H. Q. Lin and G. Lu, "Radiative Recombination of Large Polarons in Halide Perovskites", J. Phys. Cond. Matt. 31, 165701 (2019).聽
  65. Y. Gao, Z. Wang and G. Lu, "Atomistic Understanding of Structural Evolution, Ion Transport and Oxygen Stability in Layered NaFeO2", J. Mater. Chem. A 7, 2619-2625 (2019).
  66. A. Wang, Z. Zhao, D. Hu, J. Zhou, K. Yan, and G. 聽Lu, 鈥淭uning the Oxygen Evolution Reaction on a Nickel-Iron Alloy Film via Strain Engineering鈥, Nanoscale 11, 426-430 (2019).
  67. Y. Li, X. Wang, Y. Gao, Q. Zhang, G. Tan, Q. Kong, S. Bak, G. Lu, X. Yang, L. Gu, J. Lu, K. Amine, Z. Wang, L. Chen, 鈥淣ative Vacancy Enhanced Oxygen Redox Reversibility and Structure Robustness鈥, Adv. Energy Mater. 9, 1803087 (2019). 聽聽
  68. X. Zhang and G. Lu, "First-Order Nonadiabatic Couplings in Extended Systems by Time-Dependent Density Functional Theory", J. Chem. Phys. 149, 244103 (2018).聽
  69. S. Liu, Z. Liu, X, Shen, W. Li, Y. Gao, R. Yu, Z. Wang, X. Sun, G. Lu, L. Chen 鈥淪urface Doping to Enhance Structural Integrity and Performance of Li-rich Layered Oxide鈥, Adv. Energy Mater. 8, 1802105 (2018).聽
  70. Y. Sun, X. Zhang, M. Luo, Y. Li, M. Li, Y. Qin, C. Li, N. Xu, L. Wang, G. Lu, P. Gao, S. Guo, 鈥淯ltrathin PtPd-based Nanorings with Abundant Step Atoms Enhance Oxygen Catalysis鈥, Adv. Mater. 30, 1802136 (2018).聽
  71. L. Huang, X. Zhang, M.L. Zhang, and G. Lu, "Optically Inactive Defects in Monolayer and Bilayer Phosphorene: A聽First-Principles Study", Phys. Rev. Mater. 2, 054003 (2018).
  72. Z. Zhao and G. Lu, "Computational Screening of Near-Surface Alloys for CO2 Electroreduction", ACS Catalysis, 8, 3885-3894 (2018).聽
  73. Y. Li, H. Zhou, H. Deng, G. Lu and G. H. Lu, 鈥淭owards Understanding the Mechanism of Rhenium and Osmium Precipitation in Tungsten and Its Implication for Tungsten-based Alloys鈥, J. Nuclear Mater. 50, 30-43 (2018).
  74. Y.聽Li, Y. Gao, X. Wang, X. Shen, Q. Kong, R. Yu, G. Lu, Z. Wang, and L. Chen, 鈥淚ron Migration and Oxygen Oxidation During Sodium Extraction from NaFeO2鈥, Nano Energy, 47, 519-526 (2018).聽
  75. G. Nan, X. Zhang, M. Abdi-Jalebi, Z. Andaji-Garmaroudi, S. D. Stranks, G. Lu and D. Beljonne, 鈥淗ow Methylammonium Cations and Chlorine Dopants Heal Defects in Lead Iodide Perovskites鈥, Adv. Energy Mater. 8, 1702754 (2018).聽
  76. M. Luo, Y. Sun, X. Zhang, Y. Qin, M. Li, Y. Li, C. Li, Y. Yang, L. Wang, P. Gao, G. Lu and S. Guo, 鈥淪table High-Index Faceted Pt Skin on Zigzag-Like PtFe Nanowires Enhances Oxygen Reduction Catalysis鈥, Adv. Mater. 30, 1705515 (2018). (PDF)
  77. X. Zhang and G. Lu, "Coupled Quantum Mechanics/Molecular Mechanics Modeling of Metallic Materials: Theory and Applications", J. Mater. Res. 33, 796-812聽(2018).聽
  78. M. Zhang, X. Zhang, L.Y. Huang, H. Q. Lin and G. Lu, "Charge Transport in Hybrid Halide Perovskites", Phys. Rev. B 96, 195203 (2017). (PDF) 聽
  79. Z. Ding, L. Yan, Z. Li, W. Ma, G. Lu, and S. Meng, "Controlling Catalytic Activity of Gold Cluster on MgO Thin Film for Water Splitting", Phys. Rev. Mater. 1, 045404 (2017). (PDF)
  80. Z. Zhao, Z. Chen, and G. Lu, "Computational Discovery of Ni-based Catalysts for CO2 Reduction to Formic Acid",聽J.聽Phys. Chem. C 121, 29865-20870 (2017). (PDF)
  81. L. Y. Huang. X. Zhang, M. L. Zhang and G. Lu, "Effect of Point Defects on Optical Properties of Graphene Fluoride: A First-Principles Study", J.聽Phys. Chem. C 121, 12855-12862 (2017). (PDF) 聽
  82. M. Zhang, L. Huang, X. Zhang and G. Lu, "Comment on 'Linear Scaling of the Exciton Binding Energy versus the Band Gap of Two-Dimensional Materials", Phys. Rev.聽Lett. 118, 209701 (2017). (PDF)聽
  83. Q. Li, J. Fu, W. Zhu, Z. Chen, B. Shen, L. Wu, X. Zheng, G. Lu, J. Zhu, and S. Sun, "Tuning Sn Catalysis for Electrochemical Reduction of CO2 to CO via the Core/Shell Cu/SnO2 Structure", J. Am. Chem. Soc. 139, 4290-4293 (2017). (PDF)聽
  84. Y. Gao, C. Zhu, Z. Chen and G. Lu, "Understanding Ultrafast Rechargeable Aluminum Ion Battery from First-Principles",聽J. Phys. Chem. C 121, 7131-7138 (2017). (PDF)
  85. X. Zhang, H. P. Xiang, M. L. Zhang, and G. Lu, "Plasmonic Resonances of Nanoparticles from Large-Scale Quantum Mechanical Simulations",聽International Journal of Modern Physics B 31, 1740003 (2017). (Invited Review).
  86. Y. Gao,聽J. Ma, Z. Wang, G. Lu and L. Chen, 鈥淰acancy-Induced MnO6 Distortion and Its Impacts on Structural Transition of Li2MnO3鈥, Phys. Chem. Chem. Phys. 19, 7025 (2017). (PDF)
  87. P. Wang, X. Zhang, J. Zhang, S. Wang, S. Guo, G. Lu, J. Yao, and X. Huang, "Precise Tuning in Platinum-Nickel/Nickel Sulfide Interface Nanowires for Synergistic Hydrogen Evolution Catalysis", Nature Comm. 8, 14580 (2017). (PDF).
  88. K. Jiang, D. Zhao, S. Guo, X. Zhang, X. Zhu, J. Guo, G. Lu and X. Huang, 鈥淓fficient Oxygen Reduction Catalysis by Subnanometer Pt Alloy Nanowires鈥, Sci. Adv. 3, e1601705聽(2017). (PDF)
  89. M. Bhatia, M. Azarnoush, I. Adlakha, G. Lu, and K. Solanki, "Dislocation Core Properties of 尾-Tin: A First-Principles Study",聽Modelling and Simulation in Materials Science and Engineering 25, 025014 (2017). (PDF)
  90. Z. Chen, X. Zhang and G. Lu, "Multiscale Computational Design of Core/Shell Nanoparticles for Oxygen Reduction Reaction",聽J. Phys. Chem. C 121, 1964-1973 (2017).聽(PDF)
  91. A. Tehranchi, X. Zhang, G. Lu, and W. A. Curtin, "Hydrogen-Vacancy-Dislocation Interactions in 伪-Fe",聽Modelling and Simulation in Materials Science and Engineering 25, 025001 (2017). (PDF)
  92. L. Bu, N. Zhang, S. Guo, X. Zhang, J. Li, J. Yao, T. Wu, G. Lu, D. Su, and X. Huang, 鈥淏iaxially Strained PtPb/Pt Core/Shell Nanoplates Boost Oxygen Reduction Catalysis鈥, Science 354, 1410-1414聽(2016). (PDF)聽
  93. Z. Zhao, Z. Chen, X. Zhang and G. Lu,聽"Generalized Surface Coordination Number as an Activity Descriptor for CO2 Reduction on Cu Surfaces",聽J. Phys. Chem. C 120, 28125-28130 (2016). (PDF)聽
  94. X. Zhang, M. Zhang, and G. Lu, "Charge Stripe Formation in Molecular Ferroelectric Organohalide Perovskites for Efficient Charge Separation",聽J. Phys. Chem. C 120, 23969鈭23975聽(2016).聽(PDF)
  95. H. Xiang, M. Zhang, X. Zhang and G. Lu, "Understanding Quantum Plasmonics from Time Dependent Orbital-Free Density Functional Theory", J. Phys. Chem. C 120, 14330-14336 (2016). (PDF)聽
  96. G. Nan, X. Zhang and G. Lu, 鈥淭he Lowest-Energy Charge-Transfer State and Its Role for Charge Separation in Organic Photovoltaics鈥, Phys. Chem. Chem. Phys. 18, 17546 (2016). (PDF)
  97. M.A. Bhatia, M. Azarnoush, G. Lu and K. N. Solanki, 鈥淕eneralized Stacking Fault Energies and Slip in Beta-Tin鈥, Scripta Mater. 123, 21-25 (2016). (PDF)
  98. L. Bu, S. Guo, X. Zhang, X. Shen, G. Lu, X. Zhu, J. Yao, J. Guo, D. Su, and X. Huang, "Surface Engineering of Hierarchical Platinum-Cobalt Nanowires for Efficient Electrocatalysis", Nature Comm. 7, 11850 (2016). DOI:10.1038/ncomms11850. (PDF)聽
  99. K. Jiang, P. Wang, S. Guo, X. Zhang, X. Shen, X. Zhu, J. Guo, G. Lu, D. Su, X. Huang, 鈥淥rdered PdCu-Based Nanoparticles as Bifunctional Oxygen Reduction and Ethanol Oxidation Electrocatalysts鈥, Angew. Chem. 55, 9030-9035 (2016) (PDF).聽
  100. M. Zhang, H. Xiang, X. Zhang and G. Lu, "Quantum Electrodynamics and Plasmonic Resonance of Metallic Nanostructures", J. Phys.: Condens. Matt. 28, 155302 (2016).(PDF)
  101. F. Zhang, W. Ma, H. Guo, Y. Zhao, X. Shan, K. Jin, Q. Zhao, D. Yu, X. Lu, G. Lu, and S. Meng,聽"Interfacial Oxygen Vacancies as a Potential Cause of Hysteresis in Perovskite Solar Cells",聽Chem. Mater. 28, 802-812 (2016). (PDF)
  102. X. Fei, X. Zhang, V. Lopez, G. Lu, H-J. Gao, and L. Gao, 鈥淪trongly Interacting C60/Ir(111) Interface: Transformation of C60 into Graphene and Influence of Graphene Interlayer鈥, J. Phys. Chem. C 119 (49), 27550-27555 (2015). (PDF)
  103. G. Jiang, H. Zhu, X. Zhang, B. Shen, S. Zhang, L. Wu, G. Lu, Z. Wu and S. Sun,聽鈥淐ore/Shell Face-Centered Tetragonal FePd/Pd Nanoparticles as an Efficient Non-Pt Catalyst for the Oxygen Reduction Reaction鈥, ACS Nano, 9 (11), 11014-11022 (2015). (PDF)
  104. Z. Chen, X. Zhang and G. Lu, 鈥淥verpotential for CO2 Electroreduction Lowered on Strained Penta-Twinned Cu Nanowires鈥, Chemical Science, 6, 6829 - 6835聽(2015). (PDF)
  105. L. Bu, J. Ding, X. Zhang, D. Su, X. Zhu, J. Yao, J. Guo, G. Lu, S. Guo and X. Huang, 鈥淎 General Method for Multimetallic Platinum Alloy Nanowires as Highly Active and Stable Oxygen Reduction鈥, Adv. Mater. 27, 7204-7212 (2015). (PDF)
  106. X. Zhang and G. Lu, "Subspace Formulation of Time-Dependent Density Functional Theory for Large-Scale Calculations", J. Chem. Phys. 143 (6), 064110 (2015). (PDF)聽
  107. X. Zhang and G. Lu, 鈥淢ultiscale Modeling of Hydrogen Embrittlement鈥, Chapter 8 in 鈥淢olecular Modeling and Corrosion Processes鈥, Edited by C. D. Taylor and P. Marcus, ECS Series, Wiley (2015).(PDF)
  108. G. Nan, X. Zhang and G. Lu, "Do 'Hot'聽Charge-Transfer Excitons Promote Free Carrier Generation聽in Organic Photovoltaics?", J. Phys. Chem. C 119, 15028-15035 (2015). (PDF)聽
  109. X. Fei, G. Wu, V. Lopez, G. Lu, H-J. Gao, and L. Gao, 鈥淪pin-Dependent Conductance in Co/C60/Co/Ni Single-Molecule Junctions in Contact Regime鈥, J. Phys. Chem. C 119, 11975-11981聽(2015). (PDF)
  110. H. Lv, Z. Xi, Z. Chen, S. Guo, Y. Yu, W. Zhu, Q. Li, X. Zhang, M. Pan, G. Lu, S. Mu, S. Sun, 鈥淎 New Core/Shell NiAu/Au Nanoparticle Catalyst with Pt-like Activity for Hydrogen Evolution Reaction鈥, J. Am. Chem. Soc. 137, 5859-5862 (2015). (PDF)
  111. R. Uttamchandani, X. Zhang, S. Shankar and G. Lu, 鈥淐hemical Tuning of Band Alignment for Cu/HfO2 Interfaces鈥, Phys. Status Solidi B: Basic Solid State Physics, 252, 298-304聽(2015). (PDF)
  112. M. A. Bhatia, X. Zhang, M. Azarnoush, G. Lu, and K. N. Solanki,聽"Effects of Oxygen on Prismatic Faults in 伪-Ti: A Combined Quantum Mechanics/Molecular Mechanics Study",聽Scripta Materialia, 98, 32-35 (2015). (PDF)
  113. Z. Chen, Y. Yang, S. Kumar, and G. Lu, "First-Principles Prediction of Oxygen Reduction Activity on Pd-Cu-Si Metallic Glasses", J. Phys. Chem. C 118, 28609鈭28615 (2014). (PDF)
  114. S. Guo, X. Zhang, W. Zhu, K. He, D. Su, A. Mendoza-Garcia, S. F. Ho, G. Lu and S. Sun, 鈥淣anocatalyst Superior to Pt for Oxygen Reduction Reactions: The Case of Core/Shell Ag(Au)/CuPd Nanoparticles鈥, J. Am. Chem. Soc. 136, 15026-15033 (2014). (PDF)
  115. G. Wu, Z. Li, X. Zhang and G. Lu, "Charge Separation and Exciton Dynamics at Polymer/ZnO Interface from First-Principles Simulations", J. Phys. Chem. Lett. 5, 2649-2656 (2014). (PDF)
  116. W. Xing, X. Q. Chen, G. Lu, D. Li and Y. Li,聽鈥淎 Unified Mechanism of Hydrogen Trapping at Metal Vacancies鈥, International Journal of Hydrogen Energy 39, 11321 (2014). (PDF)
  117. W. Xiao, X. Zhang, W. T. Geng and G. Lu,聽"Helium Bubble Nucleation and Growth in 伪-Fe: Insights from First-Principles Simulations", J. Phys.: Condens Matt. 26, 255401 (2014). (PDF)
  118. S. Zhang, X. Zhang, G. Jiang, H. Zhu, S. Guo, D. Su, G. Lu and S. Sun,聽鈥淭uning Nanoparticle Structure and Surface Strain for Catalysis Optimization鈥, J. Am. Chem. Soc. 136 (21), 7734-7739 (2014). (PDF)
  119. Z. Li, X. Zhang, C. F. Woellner, and G. Lu,聽"Understanding Molecular Structure Dependence of Exciton Diffusion in Conjugated Small Molecules", Appl. Phys. Lett. 104, 143303 (2014). (PDF)
  120. Z. Li, X. Zhang and G. Lu,聽鈥淓xciton Diffusion in Small Molecule Photovoltaics: Insights From First-Principles Simulations鈥, J. Phys.: Condens Matt. 26, 185006 (2014). (PDF)
  121. H. P. Xiang, X. Zhang, D. Neuhauser and G. Lu,聽鈥淪ize-Dependent Plasmonic Resonances from Large-Scale Quantum Simulations鈥, J. Phys. Chem. Lett. 5, 1163-1169 (2014). (PDF)
  122. X. Zhang and G. Lu,聽"Computational Design of Core/Shell Nanoparticles for Oxygen Reduction Reaction", J. Phys. Chem. Lett. 5, 292-297 (2014). (PDF)
  123. W. Xiao, X. Zhang, W. T. Geng and G. Lu,聽鈥淎tomistic Study of Plastic Deformation in Mg-Al Alloys鈥, Materials Science and Engineering A586, 245-252 (2013). (PDF)
  124. Y. Sun, Q. Peng and G. Lu,聽鈥淨uantum Mechanical Modeling of Hydrogen Assisted Cracking in Aluminum鈥, Phys. Rev. B 88, 104109 (2013). (PDF)
  125. C. F. Woellner, Z. Li, J. A. Freire, G. Lu, and T. Q. Nguyen,聽鈥淐harge Carrier Mobility in a Two-Phase Disordered Organic System in Low-Carrier Concentration Regime鈥, Phys. Rev. B 88, 125311 (2013). (PDF)
  126. Y. Qian, H. Wu, Y. Liu, J. Lu, W. Tan, K. Deng, C. Xiao, and G. Lu,聽鈥淭uning Physical Properties of Antiferromagnetic Perovskite Oxide NiCrO3 by High-Pressure from Density Functional Calculations鈥, Solid State Communications 170, 24-29 (2013). (PDF)
  127. X. Zhang, G. Lu and W. A. Curtin,聽鈥淢ultiscale Quantum/Atomistic Coupling Using Constrained Density Functional Theory鈥, Phys. Rev. B 87, 054113 (2013). (PDF)
  128. Z. Li, X. Zhang, Y. Zhang, C. F. Woellner, M. Kuik, J. Liu, T. Q. Nguyen and G. Lu,聽鈥淗ole Transport in DPP Small Molecules: A Joint Theoretical and Experimental Study鈥, J. Phys. Chem. C 117 (13) 6730-6740 (2013). (PDF)
  129. X. Zhang and G. Lu,聽鈥淗ow Cr Changes the Dislocation Core Structure of 伪-Fe: the Role of Magnetism鈥, J. Phys.: Condens. Matter 25, 085403 (2013). (PDF)
  130. Z. Li, X. Zhang and G. Lu,聽鈥淒ipole-Assisted Charge Separation in Organic-Inorganic Hybrid Photovoltaic Heterojunctions: Insight from First Principles Simulations鈥, J. Phys. Chem. C 116, 9845-9851(2012). (PDF)
  131. X. Zhang, Z. Li and G. Lu,聽鈥淎 Non-Self-Consistent Range-Separated Time-Dependent Density Functional Approach for Large Scale Simulations鈥, J. Phys. Cond. Matt. 24, 205801 (2012). (PDF)
  132. X. Zhang, Y. Zhao and G. Lu,聽鈥淩ecent Development in Quantum Mechanics/Molecular Mechanics Modeling for Materials鈥, International J. Multiscale Computational Engineering, 10(1) 65-82 (2012). (PDF)
  133. Z. Li, X. Zhang, G. Lu and T. Q. Nguyen,聽鈥淔irst-Principles Study of Electron Mobility in Cationic and Anionic Conjugated Polyelectrolytes鈥, J. Phys. Chem. C 116, 1205-1210 (2012). (PDF)
  134. X. Zhang, Z. Li and G. Lu,聽鈥淔irst-Principles Simulations of Exciton Diffusion in Organic Semiconductors鈥, Phys. Rev. B 84, 235208 (2011). (PDF)
  135. C. Jin, Y. Xiang and G. Lu,聽鈥淒islocation Cross-Slip Mechanisms in Aluminum鈥, Philo. Mag. 91 (32) 4109-4125 (2011). (PDF)
  136. Z. Li, X. Zhang and G. Lu,聽鈥淎 Fortran Program for Calculating Electron or Hole Mobility in Disordered Semiconductors From First-Principles鈥, Computer Physics Communications, 182, 2632-2637 (2011). (PDF)
  137. Y. Zhao and G. Lu,聽鈥淨M/MM Study of Dislocation鈥揌ydrogen/Helium Interactions in 伪-Fe鈥, Modeling Simulation Mater. Sci. Eng. 19, 065004 (2011). (PDF)
  138. D. Neuhauser, S. Pistinner, A. Coomar, X. Zhang and G. Lu,聽鈥淒ynamic Kinetic Energy Potential for Orbital-Free Density Functional Theory鈥, J. Chem. Phys. 134, 144101 (14) (2011). (PDF)
  139. Z. Li, X. Zhang and G. Lu,聽鈥淓lectron Structure and Dynamics at Poly(3-hexylthiophene)/Fullerene Photovoltaic Heterojunctions鈥, Appl. Phys. Lett. 98, 083303 (2011). (PDF)
  140. Q. Peng and G. Lu,聽鈥淎 Comparative Study of Fracture in Al: Quantum Mechanical vs. Empirical Atomistic Description鈥, J. Mech. Phys. Solids, 59, 775-786 (2011). (PDF)
  141. Z. Li, X. Zhang and G. Lu,聽鈥淓lectron Dynamics in Dye-Sensitized Solar Cells: Effects of Surface Defects and Terminations鈥, J. Phys. Chem. B 114, 17077-17083 (2010). (PDF)
  142. X. Zhang, Z. Li and G. Lu,聽鈥淔irst-Principles Determination of Carrier Mobility in Disordered Semiconducting Polymers鈥, Phys. Rev. B 82, 205210 (2010). (PDF)
  143. Y. Zhao, C.Y. Wang, Q. Peng and G. Lu,聽鈥淓rror Analysis and Applications of a General QM/MM Approach鈥, Computational Materials Science, 50, 714 (2010). (PDF)
  144. X. Zhang, Q. Peng and G. Lu,聽鈥淪elf-Consistent Embedding QM/MM Method with Applications to Metals鈥, Phys. Rev. B 82, 134120 (2010). (PDF)
  145. Q. Peng, X. Zhang, C. Huang, E.A. Carter and G. Lu,聽鈥淨uantum Mechanical Study of Solid Solution Effect on Dislocation Nucleation During Nano-Indentation鈥, Modeling Simulation Mater. Sci. Eng. 18, 075003 (2010). (PDF)
  146. Y. Zhao, C.Y. Wang and G. Lu,聽鈥淢agnetism Driven Dislocation Dissociation, Cross-Slip and Mobility in NiAl鈥, Phys. Rev. B - Rapid Communications, 82, 060404(R) (2010). (PDF)
  147. Z. Chen, G. Lu, N. Kioussis and N. Ghoniem,聽鈥淭he Crucial Role of Chemistry on Mobile Properties of Dislocation鈥, Philo. Mag. 90, 3757 (2010). (PDF)
  148. Q. Peng, X. Zhang and G. Lu,聽鈥淪tructure, Mechanical and Thermodynamic Stability of Vacancy Clusters in Cu鈥, Modeling Simulation Mater. Sci. Eng. 18, 055009 (2010). (PDF)
  149. X. Zhang and G. Lu,聽鈥淔ast Pipe Diffusion Along Dislocation Stacking Fault Ribbon鈥, Phys. Rev. B 82, 012101 (2010). (PDF)
  150. H. Chen, R.K. Kalia, E. Kaxiras, G. Lu, A. Nakano, K. Nomura, A.C.T. van Duin, and P. Vashishta,聽鈥淎morphization-Induced Intergranular Sulfur Embrittlement in Ni鈥, Phys. Rev. Lett. 104, 155502 (2010). (PDF)

Dr. Gang Lu

Director

Department of Physics and Astronomy鈥

18111 Nordhoff Street 鈥
Northridge, CA 91330-8311

Office: LO1103

Phone: (818) 677-2021
Fax: (818) 677-3234

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