All Stories

  1. In Situ Reconstruction of a Cu(100) Surface for Promoted C–C Coupling in CO 2 Electroreduction from First-Principles Multiscale Modeling

    Article • ACS Catalysis, January 2026, American Chemical Society (ACS)

    Dr Beien Zhu

  2. Linear Scaling Relationships between Relative Diffraction Peak Intensity and Catalytic Oxidation of Light Alkanes

    Article • ACS Catalysis, December 2025, American Chemical Society (ACS)

    Dr Beien Zhu

  3. Aunano-Fe1 tandem catalysis for promoted methane conversion to acetic acid by O2 oxidation

    Article • Applied Catalysis B Environment and Energy, December 2025, Elsevier

    Dr Beien Zhu

  4. Domino Effect of Catalysis: Coherence between Reaction Network and Catalyst Restructuring Accelerating Surface Carburization for CO2 Hydrogenation

    Article • Journal of the American Chemical Society, May 2025, American Chemical Society (ACS)

    Dr Beien Zhu

  5. Particle Hopping and Coalescence of Supported Au Nanoparticles in Harsh Reactive Environments

    Article • Journal of the American Chemical Society, April 2025, American Chemical Society (ACS)

    Dr Beien Zhu

  6. Reaction-Driven Varieties of Active Sites on Cu(100) in Electrochemical CO2 Reduction Reaction

    Article • ACS Catalysis, April 2025, American Chemical Society (ACS)

    Dr Beien Zhu

  7. Revealing the Non-Arrhenius Migration of Oxygen Vacancies at the CeO2(111) Surface

    Article • The Journal of Physical Chemistry Letters, April 2025, American Chemical Society (ACS)

    Dr Beien Zhu

  8. Light-driven propane dehydrogenation by a single-atom catalyst under near-ambient conditions

    Article • Nature Chemistry, March 2025, Springer Science + Business Media

    Dr Beien Zhu

  9. Decoupling many-body interactions in the CeO2(111) oxygen vacancy structure with statistical learning and cluster expansion

    Article • Nanoscale, January 2025, Royal Society of Chemistry

    Dr Beien Zhu

  10. Water-Vapor-Induced Segregation in Transition Metal-Doped Copper Alloys

    Article • The Journal of Physical Chemistry C, September 2024, American Chemical Society (ACS)

    Dr Beien Zhu

  11. MOSP: A user-interface package for simulating metal nanoparticle’s structure and reactivity under operando conditions

    Article • The Journal of Chemical Physics, September 2024, American Institute of Physics

    Dr Beien Zhu

  12. Simulating Structural Dynamics of Metal Catalysts under Operative Conditions

    Article • The Journal of Physical Chemistry Letters, August 2024, American Chemical Society (ACS)

    Dr Beien Zhu

  13. Dynamic Active Sites In Situ Formed in Metal Nanoparticle Reshaping under Reaction Conditions

    Article • JACS Au, May 2024, American Chemical Society (ACS)

    Dr Beien Zhu

  14. Exploration of structure sensitivity of gold nanoparticles in low-temperature CO oxidation

    Article • Industrial Chemistry and Materials, January 2024, Tsinghua University Press

    Dr Beien Zhu

  15. High or Low Coordination: Insight into the Active Site of Pt Nanoparticles toward CO Oxidation

    Article • The Journal of Physical Chemistry Letters, October 2023, American Chemical Society (ACS)

    Dr Beien Zhu

  16. Unveiling the Au Surface Reconstruction in a CO Environment by Surface Dynamics and Ab Initio Thermodynamics

    Article • The Journal of Physical Chemistry A, September 2022, American Chemical Society (ACS)

    Dr Beien Zhu

  17. High-Throughput Screening of Stable Single-Atom Catalysts in CO2 Reduction Reactions

    Article • ACS Catalysis, June 2022, American Chemical Society (ACS)

    Dr Beien Zhu

  18. Identifying the morphology of Pt nanoparticles for the optimal catalytic activity towards CO oxidation

    Article • Nanoscale, January 2022, Royal Society of Chemistry

    Dr Beien Zhu

  19. Reply to the ‘Comment on “Real-time atomistic simulation of the Ostwald ripening of TiO2 supported Au nanoparticles”’ by V. P. Zhdanov, Nanoscale, 2022, 14, DOI: 10.1039/D1NR05352C

    Article • Nanoscale, January 2022, Royal Society of Chemistry

    Dr Beien Zhu

  20. Insights into structure of metal nanomaterials in reactive environments

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, October 2021, Wiley

    Dr Beien Zhu

  21. Exploration of Dynamic Structure–Activity Relationship of a Platinum Nanoparticle in the CO Oxidation Reaction

    Article • The Journal of Physical Chemistry C, September 2021, American Chemical Society (ACS)

    Dr Beien Zhu

  22. In Situ Resolving the Atomic Reconstruction of SnO2 (110) Surface

    Article • Nano Letters, August 2021, American Chemical Society (ACS)

    Dr Beien Zhu

  23. Elucidation of Active Sites for CH4 Catalytic Oxidation over Pd/CeO2 Via Tailoring Metal–Support Interactions

    Article • ACS Catalysis, April 2021, American Chemical Society (ACS)

    Dr Beien Zhu

  24. In situ manipulation of the active Au-TiO 2 interface with atomic precision during CO oxidation

    Article • Science, January 2021, American Association for the Advancement of Science

    Dr Beien Zhu

  25. Author Correction: Reversible loss of core–shell structure for Ni–Au bimetallic nanoparticles during CO2 hydrogenation

    Article • Nature Catalysis, January 2021, Springer Science + Business Media

    Dr Beien Zhu

  26. Mechanistic insight into the influence of O2 on N2O formation in the selective catalytic reduction of NO with NH3 over Pd/CeO2 catalyst

    Article • Catalysis Science & Technology, January 2021, Royal Society of Chemistry

    Dr Beien Zhu

  27. Structure reconstruction of metal/alloy in reaction conditions: a volcano curve?

    Article • Faraday Discussions, January 2021, Royal Society of Chemistry

    Dr Beien Zhu

  28. Reversible loss of core–shell structure for Ni–Au bimetallic nanoparticles during CO2 hydrogenation

    Article • Nature Catalysis, March 2020, Springer Science + Business Media

    Dr Beien Zhu

  29. Visualizing H2O molecules reacting at TiO2 active sites with transmission electron microscopy

    Article • Science, January 2020, American Association for the Advancement of Science

    Dr Beien Zhu

  30. Real-time atomistic simulation of the Ostwald ripening of TiO2 supported Au nanoparticles

    Article • Nanoscale, January 2020, Royal Society of Chemistry

    Dr Beien Zhu

  31. Surface Composition Evolution of Bimetallic Alloys under Reaction Conditions

    Article • The Journal of Physical Chemistry C, November 2019, American Chemical Society (ACS)

    Dr Beien Zhu

  32. Reshaping of Metal Nanoparticles Under Reaction Conditions

    Article • Angewandte Chemie, November 2019, Wiley

    Dr Beien Zhu

  33. Atomic Mechanism in Layer-by-Layer Growth via Surface Reconstruction

    Article • Nano Letters, June 2019, American Chemical Society (ACS)

    Dr Beien Zhu

  34. Reshaping of Rh nanoparticles in operando conditions

    Article • Catalysis Today, June 2019, Elsevier

    Dr Beien Zhu

  35. Surface Segregation in CuNi Nanoparticle Catalysts During CO2 Hydrogenation: The Role of CO in the Reactant Mixture

    Article • The Journal of Physical Chemistry C, January 2019, American Chemical Society (ACS)

    Dr Beien Zhu

  36. Reshaping Dynamics of Gold Nanoparticles under H2 and O2 at Atmospheric Pressure

    Article • ACS Nano, January 2019, American Chemical Society (ACS)

    Dr Beien Zhu

  37. Surface faceting and compositional evolution of Pd@Au core–shell nanocrystals during in situ annealing

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Dr Beien Zhu

  38. Morphology evolution of fcc Ru nanoparticles under hydrogen atmosphere

    Article • Nanoscale, January 2019, Royal Society of Chemistry

    Dr Beien Zhu

  39. Multiscale atomistic simulation of metal nanoparticles under working conditions

    Article • Nanoscale Advances, January 2019, Royal Society of Chemistry

    Dr Beien Zhu

  40. Oriented attachment growth of monocrystalline cuprous oxide nanowires in pure water

    Article • Nanoscale Advances, January 2019, Royal Society of Chemistry

    Dr Beien Zhu

  41. Direct In Situ TEM Visualization and Insight into the Facet-Dependent Sintering Behaviors of Gold on TiO2

    Article • Angewandte Chemie, November 2018, Wiley

    Dr Beien Zhu

  42. Direct In Situ TEM Visualization and Insight into the Facet‐Dependent Sintering Behaviors of Gold on TiO 2

    Article • Angewandte Chemie, November 2018, Wiley

    Dr Beien Zhu

  43. Real-Time Simulation of Nonequilibrium Nanocrystal Transformations

    Article • Advanced Theory and Simulations, October 2018, Wiley

    Dr Beien Zhu

  44. Impact of −C2H5 and −OH Functionalizations on the Water Flow Blockage in Carbon Nanotubes

    Article • The Journal of Physical Chemistry C, May 2018, American Chemical Society (ACS)

    Dr Beien Zhu

  45. Reconstruction of Supported Metal Nanoparticles in Reaction Conditions

    Article • Angewandte Chemie, May 2018, Wiley

    Dr Beien Zhu

  46. Reconstruction of Supported Metal Nanoparticles in Reaction Conditions

    Article • Angewandte Chemie, May 2018, Wiley

    Dr Beien Zhu

  47. Unraveling the oxygen vacancy structures at the reduced CeO2(111) surface

    Article • Physical Review Materials, March 2018, American Physical Society (APS)

    Dr Beien Zhu

  48. Pd–Pt nanoalloy transformation pathways at the atomic scale

    Article • Materials Today Nano, March 2018, Elsevier

    Dr Beien Zhu

  49. Shape Evolution of Metal Nanoparticles in Binary Gas Environment

    Article • The Journal of Physical Chemistry C, February 2018, American Chemical Society (ACS)

    Dr Beien Zhu

  50. Unexpected refacetting of palladium nanoparticles under atmospheric N2 conditions

    Article • Chemical Communications, January 2018, Royal Society of Chemistry

    Dr Beien Zhu

  51. Unveiling the Atomic Structures of the Minority Surfaces of TiO2 Nanocrystals

    Article • Chemistry of Materials, December 2017, American Chemical Society (ACS)

    Dr Beien Zhu

  52. Ti 12 Xe: A twelve-coordinated Xe-containing molecule

    Article • Physics Letters A, August 2017, Elsevier

    Dr Beien Zhu

  53. Magic compositions in Pd-Au nanoalloys

    Article • Computational and Theoretical Chemistry, May 2017, Elsevier

    Dr Beien Zhu

  54. Equilibrium Shape of Metal Nanoparticles under Reactive Gas Conditions

    Article • The Journal of Physical Chemistry C, March 2017, American Chemical Society (ACS)

    Dr Beien Zhu

  55. In situTEM studies of the shape evolution of Pd nanocrystals under oxygen and hydrogen environments at atmospheric pressure

    Article • Chemical Communications, January 2017, Royal Society of Chemistry

    Dr Beien Zhu

  56. A grand unified model for liganded gold clusters

    Article • Nature Communications, December 2016, Springer Science + Business Media

    Dr Beien Zhu

  57. Structure stability of TiAu 4 nanocluster with water adsorption

    Article • Physics Letters A, May 2016, Elsevier

    Dr Beien Zhu

  58. Shape Evolution of Metal Nanoparticles in Water Vapor Environment

    Article • Nano Letters, March 2016, American Chemical Society (ACS)

    Dr Beien Zhu

  59. CO Adsorption-Induced Surface Segregation and Formation of Pd Chains on AuPd(100) Alloy: Density Functional Theory Based Ising Model and Monte Carlo Simulations

    Article • The Journal of Physical Chemistry C, December 2015, American Chemical Society (ACS)

    Dr Beien Zhu

  60. Investigation of finite-size effects in chemical bonding of AuPd nanoalloys

    Article • The Journal of Chemical Physics, October 2015, American Institute of Physics

    Dr Beien Zhu

  61. Surface segregation in AuPd alloys: Ab initio analysis of the driving forces

    Article • Surface Science, September 2015, Elsevier

    Dr Beien Zhu

  62. Crossover among structural motifs in Pd–Au nanoalloys

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr Beien Zhu

  63. Energy-related catalytic and other materials: general discussion

    Article • Faraday Discussions, January 2014, Royal Society of Chemistry

    Dr Yimin Chao, Dr Beien Zhu, Professor Rudolf Holze

  64. Evidence of Pd segregation and stabilization at edges of AuPd nano-clusters in the presence of CO: A combined DFT and DRIFTS study

    Article • Journal of Catalysis, December 2013, Elsevier

    Dr Beien Zhu

  65. Growth of carbon clusters on a Ni(111) surface

    Article • Computational Materials Science, October 2012, Elsevier

    Dr Beien Zhu

  66. The effect of encapsulation in carbon nanotubes on properties of Fe–Ni nanoalloys with cubic and helical structures

    Article • Journal of Materials Science, September 2012, Springer Science + Business Media

    Dr Beien Zhu

  67. Ordering and segregation in isolated Au–Pd icosahedral nanoclusters and nanowires and the consequences of their encapsulation inside carbon nanotubes

    Article • Journal of Physics D Applied Physics, April 2012, Institute of Physics Publishing

    Ivailo Atanasov, Dr Beien Zhu

  68. On the role of mechanical stress in the chemical ordering of nanoalloys

    Article • Zeitschrift für Physik D, March 2012, Springer Science + Business Media

    Dr Beien Zhu

  69. Au Nanowires Encapsulated in Carbon Nanotubes: Structure, Melting and Mechanical Properties

    Article • Materials Science Forum, June 2011, Trans Tech Publications

    Dr Beien Zhu

  70. Melting behaviour of gold nanowires in carbon nanotubes

    Article • Molecular Physics, February 2011, Taylor & Francis

    Dr Beien Zhu

  71. Deformation of gold-filled single-walled carbon nanotubes under axial compression

    Article • Carbon, November 2010, Elsevier

    Dr Beien Zhu

  72. EFFECT OF FILLING HE ON THE BUCKLING FORCE OF HOST SINGLE-WALLED CARBON NANOTUBE

    Article • International Journal of Modern Physics B, July 2010, World Scientific Pub Co Pte Lt

    Dr Beien Zhu

  73. Nanowire formation by coalescence of small gold clusters inside carbon nanotubes

    Article • Zeitschrift für Physik D, March 2010, Springer Science + Business Media

    Dr Beien Zhu

  74. Pressure of stable He–vacancy complex in bcc iron: Molecular dynamics simulations

    Article • Nuclear Instruments and Methods in Physics Research Section B Beam Interactions with Materials and Atoms, September 2009, Elsevier

    Dr Beien Zhu

  75. Structures of Au nanowires encapsulated in carbon nanotubes

    Article • Nuclear Instruments and Methods in Physics Research Section B Beam Interactions with Materials and Atoms, September 2009, Elsevier

    Dr Beien Zhu

  76. Thermal effect on DWCNTs as rotational bearings

    Article • Nanotechnology, November 2008, Institute of Physics Publishing

    Dr Beien Zhu

  77. Reduction of the buckling strength of carbon nanotubes resulting from encapsulation of C60 fullerenes

    Article • Nanotechnology, June 2007, Institute of Physics Publishing

    Dr Beien Zhu