Partnership for Reseach and Education in Materials

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  • Image of nanoparticles.
  • Image of nanoparticles.
  • Image of nanoparticles.
  • Image of nanoparticles.

Recent Publications since 2010 - Dr. Lu

  1. T. Wang, J. Liang, Z. Zhao, S. Li, G. Lu, Z. Xia, C. Wang, J. Han, C. Ma, Y. Huang, Q. Li, "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).
  2. 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) . 
  3. 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). 
  4. 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).
  5. A. Wang, Z. Zhao, D. Hu, J. Zhou, K. Yan, and G.  Lu, “Tuning the Oxygen Evolution Reaction on a Nickel-Iron Alloy Film via Strain Engineering”, Nanoscale 11, 426-430 (2019).
  6. 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, “Native Vacancy Enhanced Oxygen Redox Reversibility and Structure Robustness”, Adv. Energy Mater. 9, 1803087 (2019).   
  7. X. Zhang and G. Lu, "First-Order Nonadiabatic Couplings in Extended Systems by Time-Dependent Density Functional Theory", J. Chem. Phys. 149, 244103 (2018). 
  8. S. Liu, Z. Liu, X, Shen, W. Li, Y. Gao, R. Yu, Z. Wang, X. Sun, G. Lu, L. Chen “Surface Doping to Enhance Structural Integrity and Performance of Li-rich Layered Oxide”, Adv. Energy Mater. 8, 1802105 (2018). 
  9. Y. Sun, X. Zhang, M. Luo, Y. Li, M. Li, Y. Qin, C. Li, N. Xu, L. Wang, G. Lu, P. Gao, S. Guo, “Ultrathin PtPd-based Nanorings with Abundant Step Atoms Enhance Oxygen Catalysis”, Adv. Mater. 30, 1802136 (2018). 
  10. L. Huang, X. Zhang, M.L. Zhang, and G. Lu, "Optically Inactive Defects in Monolayer and Bilayer Phosphorene: A First-Principles Study", Phys. Rev. Mater. 2, 054003 (2018).
  11. Z. Zhao and G. Lu, "Computational Screening of Near-Surface Alloys for CO2 Electroreduction", ACS Catalysis, 8, 3885-3894 (2018). 
  12. Y. Li, H. Zhou, H. Deng, G. Lu and G. H. Lu, “Towards Understanding the Mechanism of Rhenium and Osmium Precipitation in Tungsten and Its Implication for Tungsten-based Alloys”, J. Nuclear Mater. 50, 30-43 (2018).
  13. Y. Li, Y. Gao, X. Wang, X. Shen, Q. Kong, R. Yu, G. Lu, Z. Wang, and L. Chen, “Iron Migration and Oxygen Oxidation During Sodium Extraction from NaFeO2”, Nano Energy, 47, 519-526 (2018). 
  14. G. Nan, X. Zhang, M. Abdi-Jalebi, Z. Andaji-Garmaroudi, S. D. Stranks, G. Lu and D. Beljonne, “How Methylammonium Cations and Chlorine Dopants Heal Defects in Lead Iodide Perovskites”, Adv. Energy Mater. 8, 1702754 (2018). 
  15. 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, “Stable High-Index Faceted Pt Skin on Zigzag-Like PtFe Nanowires Enhances Oxygen Reduction Catalysis”, Adv. Mater. 30, 1705515 (2018). (PDF)PDF icon
  16. X. Zhang and G. Lu, "Coupled Quantum Mechanics/Molecular Mechanics Modeling of Metallic Materials: Theory and Applications", J. Mater. Res. 33, 796-812 (2018). 
  17. 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)  
  18. 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)
  19. Z. Zhao, Z. Chen, and G. Lu, "Computational Discovery of Ni-based Catalysts for CO2 Reduction to Formic Acid", J. Phys. Chem. C 121, 29865-20870 (2017). (PDF)
  20. 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. Phys. Chem. C 121, 12855-12862 (2017). (PDF)  
  21. 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. Lett. 118, 209701 (2017). (PDF
  22. 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
  23. Y. Gao, C. Zhu, Z. Chen and G. Lu, "Understanding Ultrafast Rechargeable Aluminum Ion Battery from First-Principles", J. Phys. Chem. C 121, 7131-7138 (2017). (PDF)
  24. X. Zhang, H. P. Xiang, M. L. Zhang, and G. Lu, "Plasmonic Resonances of Nanoparticles from Large-Scale Quantum Mechanical Simulations", International Journal of Modern Physics B 31, 1740003 (2017). (Invited Review).
  25. Y. Gao, J. Ma, Z. Wang, G. Lu and L. Chen, “Vacancy-Induced MnO6 Distortion and Its Impacts on Structural Transition of Li2MnO3”, Phys. Chem. Chem. Phys. 19, 7025 (2017). (PDF)
  26. 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).
  27. K. Jiang, D. Zhao, S. Guo, X. Zhang, X. Zhu, J. Guo, G. Lu and X. Huang, “Efficient Oxygen Reduction Catalysis by Subnanometer Pt Alloy Nanowires”, Science Advances 3: e1601705 (2017). (PDF)
  28. M. Bhatia, M. Azarnoush, I. Adlakha, G. Lu, and K. Solanki, "Dislocation Core Properties of β-Tin: A First-Principles Study", Modelling and Simulation in Materials Science and Engineering 25, 025014 (2017). (PDF)
  29. Z. Chen, X. Zhang and G. Lu, "Multiscale Computational Design of Core/Shell Nanoparticles for Oxygen Reduction Reaction", J. Phys. Chem. C 121, 1964-1973 (2017). (PDF)
  30. A. Tehranchi, X. Zhang, G. Lu, and W. A. Curtin, "Hydrogen-Vacancy-Dislocation Interactions in α-Fe", Modelling and Simulation in Materials Science and Engineering 25, 025001 (2017). (PDF)
  31. L. Bu, N. Zhang, S. Guo, X. Zhang, J. Li, J. Yao, T. Wu, G. Lu, D. Su, and X. Huang, “Biaxially Strained PtPb/Pt Core/Shell Nanoplates Boost Oxygen Reduction Catalysis”, Science 354, 1410-1414 (2016). (PDF
  32. Z. Zhao, Z. Chen, X. Zhang and G. Lu, "Generalized Surface Coordination Number as an Activity Descriptor for CO2 Reduction on Cu Surfaces", J. Phys. Chem. C 120, 28125-28130 (2016). (PDF
  33. X. Zhang, M. Zhang, and G. Lu, "Charge Stripe Formation in Molecular Ferroelectric Organohalide Perovskites for Efficient Charge Separation", J. Phys. Chem. C 120, 23969−23975 (2016). (PDF)
  34. 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
  35. G. Nan, X. Zhang and G. Lu, “The Lowest-Energy Charge-Transfer State and Its Role for Charge Separation in Organic Photovoltaics”, Phys. Chem. Chem. Phys. 18, 17546 (2016). (PDF)
  36. M.A. Bhatia, M. Azarnoush, G. Lu and K. N. Solanki, “Generalized Stacking Fault Energies and Slip in Beta-Tin”, Scripta Mater. 123, 21-25 (2016). (PDF)
  37. 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
  38. K. Jiang, P. Wang, S. Guo, X. Zhang, X. Shen, X. Zhu, J. Guo, G. Lu, D. Su, X. Huang, “Ordered PdCu-Based Nanoparticles as Bifunctional Oxygen Reduction and Ethanol Oxidation Electrocatalysts”, Angew. Chem. Intl. Ed. 55, 9030-9035 (2016) (PDF). 
  39. 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)
  40. F. Zhang, W. Ma, H. Guo, Y. Zhao, X. Shan, K. Jin, Q. Zhao, D. Yu, X. Lu, G. Lu, and S. Meng, "Interfacial Oxygen Vacancies as a Potential Cause of Hysteresis in Perovskite Solar Cells", Chem. Mater. 28, 802-812 (2016). (PDF)
  41. X. Fei, X. Zhang, V. Lopez, G. Lu, H-J. Gao, and L. Gao, “Strongly Interacting C60/Ir(111) Interface: Transformation of C60 into Graphene and Influence of Graphene Interlayer”, J. Phys. Chem. C 119 (49), 27550-27555 (2015). (PDF)
  42. G. Jiang, H. Zhu, X. Zhang, B. Shen, S. Zhang, L. Wu, G. Lu, Z. Wu and S. Sun, “Core/Shell Face-Centered Tetragonal FePd/Pd Nanoparticles as an Efficient Non-Pt Catalyst for the Oxygen Reduction Reaction”, ACS Nano, 9 (11), 11014-11022 (2015). (PDF)
  43. Z. Chen, X. Zhang and G. Lu, “Overpotential for CO2 Electroreduction Lowered on Strained Penta-Twinned Cu Nanowires”, Chemical Science, 6, 6829 - 6835 (2015). (PDF)
  44. L. Bu, J. Ding, X. Zhang, D. Su, X. Zhu, J. Yao, J. Guo, G. Lu, S. Guo and X. Huang, “A General Method for Multimetallic Platinum Alloy Nanowires as Highly Active and Stable Oxygen Reduction”, Advanced Mater. 27 (44) 7204-7212 (2015). (PDF)
  45. 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
  46. X. Zhang and G. Lu, “Multiscale Modeling of Hydrogen Embrittlement”, Chapter 8 in “Molecular Modeling and Corrosion Processes”, Edited by C. D. Taylor and P. Marcus, ECS Series, Wiley (2015).(PDF)
  47. G. Nan, X. Zhang and G. Lu, "Do 'Hot' Charge-Transfer Excitons Promote Free Carrier Generation in Organic Photovoltaics?", J. Phys. Chem. C 119, 15028-15035 (2015). (PDF
  48. X. Fei, G. Wu, V. Lopez, G. Lu, H-J. Gao, and L. Gao, “Spin-Dependent Conductance in Co/C60/Co/Ni Single-Molecule Junctions in Contact Regime”, J. Phys. Chem. C 119, 11975-11981 (2015). (PDF)
  49. H. Lv, Z. Xi, Z. Chen, S. Guo, Y. Yu, W. Zhu, Q. Li, X. Zhang, M. Pan, G. Lu, S. Mu, S. Sun, “A New Core/Shell NiAu/Au Nanoparticle Catalyst with Pt-like Activity for Hydrogen Evolution Reaction”, J. Am. Chem. Soc. 137, 5859-5862 (2015). (PDF)
  50. R. Uttamchandani, X. Zhang, S. Shankar and G. Lu, “Chemical Tuning of Band Alignment for Cu/HfO2 Interfaces”, Phys. Status Solidi B: Basic Solid State Physics, 252, 298-304 (2015). (PDF)
  51. M. A. Bhatia, X. Zhang, M. Azarnoush, G. Lu, and K. N. Solanki, "Effects of Oxygen on Prismatic Faults in α-Ti: A Combined Quantum Mechanics/Molecular Mechanics Study", Scripta Materialia, 98, 32-35 (2015). (PDF)
  52. 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, 28609−28615 (2014). (PDF)
  53. S. Guo, X. Zhang, W. Zhu, K. He, D. Su, A. Mendoza-Garcia, S. F. Ho, G. Lu and S. Sun, “Nanocatalyst Superior to Pt for Oxygen Reduction Reactions: The Case of Core/Shell Ag(Au)/CuPd Nanoparticles”, J. Am. Chem. Soc. 136, 15026-15033 (2014). (PDF)
  54. 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)
  55. W. Xing, X. Q. Chen, G. Lu, D. Li and Y. Li, “A Unified Mechanism of Hydrogen Trapping at Metal Vacancies”, International Journal of Hydrogen Energy 39, 11321 (2014). (PDF)
  56. W. Xiao, X. Zhang, W. T. Geng and G. Lu, "Helium Bubble Nucleation and Growth in α-Fe: Insights from First-Principles Simulations", J. Phys.: Condens Matt. 26, 255401 (2014). (PDF)
  57. S. Zhang, X. Zhang, G. Jiang, H. Zhu, S. Guo, D. Su, G. Lu and S. Sun, “Tuning Nanoparticle Structure and Surface Strain for Catalysis Optimization”, J. Am. Chem. Soc. 136 (21), 7734-7739 (2014). (PDF)
  58. Z. Li, X. Zhang, C. F. Woellner, and G. Lu, "Understanding Molecular Structure Dependence of Exciton Diffusion in Conjugated Small Molecules", Appl. Phys. Lett. 104, 143303 (2014). (PDF)
  59. Z. Li, X. Zhang and G. Lu, “Exciton Diffusion in Small Molecule Photovoltaics: Insights From First-Principles Simulations”, J. Phys.: Condens Matt. 26, 185006 (2014). (PDF)
  60. H. P. Xiang, X. Zhang, D. Neuhauser and G. Lu, “Size-Dependent Plasmonic Resonances from Large-Scale Quantum Simulations”, J. Phys. Chem. Lett. 5, 1163-1169 (2014). (PDF)
  61. X. Zhang and G. Lu, "Computational Design of Core/Shell Nanoparticles for Oxygen Reduction Reaction", J. Phys. Chem. Lett. 5, 292-297 (2014). (PDF)
  62. W. Xiao, X. Zhang, W. T. Geng and G. Lu, “Atomistic Study of Plastic Deformation in Mg-Al Alloys”, Materials Science and Engineering A586, 245-252 (2013). (PDF)
  63. Y. Sun, Q. Peng and G. Lu, “Quantum Mechanical Modeling of Hydrogen Assisted Cracking in Aluminum”, Phys. Rev. B 88, 104109 (2013). (PDF)
  64. C. F. Woellner, Z. Li, J. A. Freire, G. Lu, and T. Q. Nguyen, “Charge Carrier Mobility in a Two-Phase Disordered Organic System in Low-Carrier Concentration Regime”, Phys. Rev. B 88, 125311 (2013). (PDF)
  65. Y. Qian, H. Wu, Y. Liu, J. Lu, W. Tan, K. Deng, C. Xiao, and G. Lu, “Tuning Physical Properties of Antiferromagnetic Perovskite Oxide NiCrO3 by High-Pressure from Density Functional Calculations”, Solid State Communications 170, 24-29 (2013). (PDF)
  66. X. Zhang, G. Lu and W. A. Curtin, “Multiscale Quantum/Atomistic Coupling Using Constrained Density Functional Theory”, Phys. Rev. B 87, 054113 (2013). (PDF)
  67. Z. Li, X. Zhang, Y. Zhang, C. F. Woellner, M. Kuik, J. Liu, T. Q. Nguyen and G. Lu, “Hole Transport in DPP Small Molecules: A Joint Theoretical and Experimental Study”, J. Phys. Chem. C 117 (13) 6730-6740 (2013). (PDF)
  68. X. Zhang and G. Lu, “How Cr Changes the Dislocation Core Structure of α-Fe: the Role of Magnetism”, J. Phys.: Condens. Matter 25, 085403 (2013). (PDF)
  69. Z. Li, X. Zhang and G. Lu, “Dipole-Assisted Charge Separation in Organic-Inorganic Hybrid Photovoltaic Heterojunctions: Insight from First Principles Simulations”, J. Phys. Chem. C 116, 9845-9851(2012). (PDF)
  70. X. Zhang, Z. Li and G. Lu, “A Non-Self-Consistent Range-Separated Time-Dependent Density Functional Approach for Large Scale Simulations”, J. Phys. Cond. Matt. 24, 205801 (2012). (PDF)
  71. X. Zhang, Y. Zhao and G. Lu, “Recent Development in Quantum Mechanics/Molecular Mechanics Modeling for Materials”, International J. Multiscale Computational Engineering, 10(1) 65-82 (2012). (PDF)
  72. Z. Li, X. Zhang, G. Lu and T. Q. Nguyen, “First-Principles Study of Electron Mobility in Cationic and Anionic Conjugated Polyelectrolytes”, J. Phys. Chem. C 116, 1205-1210 (2012). (PDF)
  73. X. Zhang, Z. Li and G. Lu, “First-Principles Simulations of Exciton Diffusion in Organic Semiconductors”, Phys. Rev. B 84, 235208 (2011). (PDF)
  74. C. Jin, Y. Xiang and G. Lu, “Dislocation Cross-Slip Mechanisms in Aluminum”, Philo. Mag. 91 (32) 4109-4125 (2011). (PDF)
  75. Z. Li, X. Zhang and G. Lu, “A Fortran Program for Calculating Electron or Hole Mobility in Disordered Semiconductors From First-Principles”, Computer Physics Communications, 182, 2632-2637 (2011). (PDF)
  76. Y. Zhao and G. Lu, “QM/MM Study of Dislocation–Hydrogen/Helium Interactions in α-Fe”, Modeling Simulation Mater. Sci. Eng. 19, 065004 (2011). (PDF)
  77. D. Neuhauser, S. Pistinner, A. Coomar, X. Zhang and G. Lu, “Dynamic Kinetic Energy Potential for Orbital-Free Density Functional Theory”, J. Chem. Phys. 134, 144101 (14) (2011). (PDF)
  78. Z. Li, X. Zhang and G. Lu, “Electron Structure and Dynamics at Poly(3-hexylthiophene)/Fullerene Photovoltaic Heterojunctions”, Appl. Phys. Lett. 98, 083303 (2011). (PDF)
  79. Q. Peng and G. Lu, “A Comparative Study of Fracture in Al: Quantum Mechanical vs. Empirical Atomistic Description”, J. Mech. Phys. Solids, 59, 775-786 (2011). (PDF)
  80. Z. Li, X. Zhang and G. Lu, “Electron Dynamics in Dye-Sensitized Solar Cells: Effects of Surface Defects and Terminations”, J. Phys. Chem. B 114, 17077-17083 (2010). (PDF)
  81. X. Zhang, Z. Li and G. Lu, “First-Principles Determination of Carrier Mobility in Disordered Semiconducting Polymers”, Phys. Rev. B 82, 205210 (2010). (PDF)
  82. Y. Zhao, C.Y. Wang, Q. Peng and G. Lu, “Error Analysis and Applications of a General QM/MM Approach”, Computational Materials Science, 50, 714 (2010). (PDF)
  83. X. Zhang, Q. Peng and G. Lu, “Self-Consistent Embedding QM/MM Method with Applications to Metals”, Phys. Rev. B 82, 134120 (2010). (PDF)
  84. Q. Peng, X. Zhang, C. Huang, E.A. Carter and G. Lu, “Quantum Mechanical Study of Solid Solution Effect on Dislocation Nucleation During Nano-Indentation”, Modeling Simulation Mater. Sci. Eng. 18, 075003 (2010). (PDF)
  85. Y. Zhao, C.Y. Wang and G. Lu, “Magnetism Driven Dislocation Dissociation, Cross-Slip and Mobility in NiAl”, Phys. Rev. B - Rapid Communications, 82, 060404(R) (2010). (PDF)
  86. Z. Chen, G. Lu, N. Kioussis and N. Ghoniem, “The Crucial Role of Chemistry on Mobile Properties of Dislocation”, Philo. Mag. 90, 3757 (2010). (PDF)
  87. Q. Peng, X. Zhang and G. Lu, “Structure, Mechanical and Thermodynamic Stability of Vacancy Clusters in Cu”, Modeling Simulation Mater. Sci. Eng. 18, 055009 (2010). (PDF)
  88. X. Zhang and G. Lu, “Fast Pipe Diffusion Along Dislocation Stacking Fault Ribbon”, Phys. Rev. B 82, 012101 (2010). (PDF)
  89. H. Chen, R.K. Kalia, E. Kaxiras, G. Lu, A. Nakano, K. Nomura, A.C.T. van Duin, and P. Vashishta, “Amorphization-Induced Intergranular Sulfur Embrittlement in Ni”, Phys. Rev. Lett. 104, 155502 (2010). (PDF)