BZ
Beien Zhu
cond-mat.mtrl-sciphysics.chem-phdensity functional theoryDFT3-center-4-electronAntioxidantsatomically precise gold nanoclustersAu-TiO2CO2 hydrogenationCu surface
On Valency
published · living versionsW_6zw574ka·v2 · currentpublished
Reaction-Network-Level Discovery of Ammonia Synthesis Catalysts via Ten-Million-Scale Generative Exploration
with Ruili Li, Rui Qi, Shuoqi Zhang, Qingli Tang +3
2 versions
Preprints & journals
53 papers in the corpus · 2008–2026Autocata: Reaction-network-guided autonomous catalyst screening via capability-centric AI2609.39060v1 · Ruili Li, Rui Qi, Qingqing Mao et al.2026 · 0 citationsarXiv
Redefining Atomically Dispersed Catalyst Stability via Entropy.42701229 · Zhu, Beien, Chen, Shiyuan, Jiang, Ying et al.2026 · 2 citationsJournal of the American Chemical Society. 2026;148(34):36475-36484
Design of multi-site single-atom alloy catalysts for tandem CH4 conversion.42312492 · Qi, Rui, Zhu, Beien, Gao, Yi2026 · 0 citationsPhysical chemistry chemical physics : PCCP. 2026;28(26):15708-15714
Reaction-Network-Level Discovery of Ammonia Synthesis Catalysts via Ten-Million-Scale Generative Exploration2606.22926v2 · Ruili Li, Rui Qi, Shuoqi Zhang et al.2026 · 0 citationsarXivon Valency
Efficient and durable light-alkane oxidation over sintered Pt catalysts.42270669 · Tang, Xuan, You, Yang, Ying, Lei et al.2026 · 1 citationNature communications. 2026;17(1)
ChatMOSP: A Chemistry-Grounded Mobile Agent for Working-State Catalyst Simulations2605.24265v1 · Sanyang Ye, Rui Qi, Beien Zhu et al.2026 · 0 citationsarXiv
Atomic-level insights into the high intrinsic thermostability of individual anatase TiO2 nanocrystals through surface-locking effects.42161944 · Guo, Xiaoyun, Zhang, Yujing, Yang, Chao et al.2026 · 0 citationsNature communications. 2026;17(1)
Generative intelligence explores the chemical space of ten million catalysts.42181064 · Li, Ruili, Zhang, Shuoqi, Tang, Qingli et al.2026 · 2 citationsChemical science. 2026;17(26):12996-13006
Domino Effect of Catalysis: Coherence between Reaction Network and Catalyst Restructuring Accelerating Surface Carburization for CO2 Hydrogenation.40440082 · Du, Pengfei, Zhang, Yafeng, Qi, Rui et al.2025 · 16 citationsJournal of the American Chemical Society. 2025;147(23):19622-19631
Particle Hopping and Coalescence of Supported Au Nanoparticles in Harsh Reactive Environments.40261695 · Zhang, Shuoqi, Han, Yu, Li, Xiao-Yan et al.2025 · 29 citationsJournal of the American Chemical Society. 2025;147(18):15796-15805
Revealing the Non-Arrhenius Migration of Oxygen Vacancies at the CeO2(111) Surface.40188424 · Zhang, Yujing, Cai, Huabing, Zhu, Beien et al.2025 · 14 citationsThe journal of physical chemistry letters. 2025;16(15):3734-3740
Light-driven propane dehydrogenation by a single-atom catalyst under near-ambient conditions.40119166 · Kang, Leilei, Zhu, Beien, Gu, Qingqing et al.2026 · 55 citationsNature chemistry. 2025;17(6):890-896
Decoupling many-body interactions in the CeO2(111) oxygen vacancy structure with statistical learning and cluster expansion.39801491 · Zhang, Yujing, Han, Zhong-Kang, Zhu, Beien et al.2025 · 8 citationsNanoscale. 2025;17(8):4531-4542
MOSP: A user-interface package for simulating metal nanoparticle's structure and reactivity under operando conditions.39282840 · Ying, Lei, Zhu, Beien, Gao, Yi2024 · 3 citationsThe Journal of chemical physics. 2024;161(11)
Simulating Structural Dynamics of Metal Catalysts under Operative Conditions.39110671 · Gao, Yi, Zhu, Beien2024 · 13 citationsThe journal of physical chemistry letters. 2024;15(32):8351-8359
Oscillatory Active State of a Pd Nanocatalyst Identified by In Situ Capture of the Instantaneous Structure-Activity Change at the Atomic Scale.38942067 · Tang, Min, Li, Songda, Zhu, Beien et al.2024 · 34 citationsJournal of the American Chemical Society. 2024;146(27):18341-18349
Dynamic Active Sites In Situ Formed in Metal Nanoparticle Reshaping under Reaction Conditions.38818067 · Li, Xiao-Yan, Ou, Pengfei, Duan, Xinyi et al.2024 · 34 citationsJACS Au. 2024;4(5):1892-1900
High or Low Coordination: Insight into the Active Site of Pt Nanoparticles toward CO Oxidation.37890150 · Duan, Xinyi, Ying, Lei, Li, Xiao-Yan et al.2023 · 13 citationsThe journal of physical chemistry letters. 2023;14(44):9848-9854
An antioxidation strategy based on ultra-small nanobubbles without exogenous antioxidants.37231048 · Zheng, Jin, Qi, Juncheng, Song, Sanzhao et al.2023 · 21 citationsScientific reports. 2023;13(1):8455
Identifying the morphology of Pt nanoparticles for the optimal catalytic activity towards CO oxidation.36422007 · Duan, Xinyi, Li, Xiao-Yan, Zhu, Beien et al.2022 · 9 citationsNanoscale. 2022;14(47):17754-17760
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.36300509 · Zhu, Beien, Qi, Rui, Gao, Yi2022 · 1 citationNanoscale. 2022;14(43):16324
Unveiling the Au Surface Reconstruction in a CO Environment by Surface Dynamics and Ab Initio Thermodynamics.36099447 · Han, Yu, Li, Xiao-Yan, Zhu, Beien et al.2022 · 12 citationsThe journal of physical chemistry. A. 2022;126(37):6538-6547
Investigation of the Stability and Hydrogen Evolution Activity of Dual-Atom Catalysts on Nitrogen-Doped Graphene.35893525 · Zhou, Qiansong, Zhang, Meng, Zhu, Beien et al.2024 · 18 citationsNanomaterials (Basel, Switzerland). 2022;12(15)
Facet-Dependent Oxidative Strong Metal-Support Interactions of Palladium-TiO2 Determined by In Situ Transmission Electron Microscopy.34352928 · Tang, Min, Li, Songda, Chen, Shiyuan et al.2021 · 154 citationsAngewandte Chemie (International ed. in English). 2021;60(41):22339-22344
In Situ Resolving the Atomic Reconstruction of SnO2 (110) Surface.34410724 · Li, Guanxing, Li, Songda, Han, Zhong-Kang et al.2021 · 37 citationsNano letters. 2021;21(17):7309-7316
Theory: general discussion.34008631 · Anand, Megha, Baletto, Francesca, Bugaev, Aram et al.2021 · 0 citationsFaraday discussions. 2021;229:131-160
In situ identification of the metallic state of Ag nanoclusters in oxidative dispersion.33658489 · Li, Rongtan, Xu, Xiaoyan, Zhu, Beien et al.2021 · 149 citationsNature communications. 2021;12(1):1406
Structure reconstruction of metal/alloy in reaction conditions: a volcano curve?33634798 · Meng, Jun, Zhu, Beien, Gao, Yi2021 · 5 citationsFaraday discussions. 2021;229:62-74
In situ manipulation of the active Au-TiO2 interface with atomic precision during CO oxidation.33510028 · Yuan, Wentao, Zhu, Beien, Fang, Ke et al.2021 · 347 citationsScience (New York, N.Y.). 2021;371(6528):517-521
Real-time atomistic simulation of the Ostwald ripening of TiO2 supported Au nanoparticles.32936163 · Zhu, Beien, Qi, Rui, Yuan, Lina et al.2022 · 16 citationsNanoscale. 2020;12(37):19142-19148
Understanding the Chemical Insights of Staple Motifs of Thiolate-Protected Gold Nanoclusters.32761984 · Wang, Endong, Xu, Wen Wu, Zhu, Beien et al.2021 · 39 citationsSmall (Weinheim an der Bergstrasse, Germany). 2021;17(27):e2001836
Theoretical study of CO2 hydrogenation on Cu surfaces.32648050 · Wang, Rong, Zhu, Beien, Zhang, Guiling et al.2026 · 8 citationsJournal of molecular modeling. 2020;26(8):202
Visualizing H2O molecules reacting at TiO2 active sites with transmission electron microscopy.31974251 · Yuan, Wentao, Zhu, Beien, Li, Xiao-Yan et al.2020 · 268 citationsScience (New York, N.Y.). 2020;367(6476):428-430
Reshaping of Metal Nanoparticles Under Reaction Conditions.31298462 · Zhu, Beien, Meng, Jun, Yuan, Wentao et al.2020 · 82 citationsAngewandte Chemie (International ed. in English). 2020;59(6):2171-2180
Multiscale atomistic simulation of metal nanoparticles under working conditions.36132725 · Du, Jifeng, Meng, Jun, Li, Xiao-Yan et al.2024 · 10 citationsNanoscale advances. 2019;1(7):2478-2484
Atomic Mechanism in Layer-by-Layer Growth via Surface Reconstruction.31145634 · Yu, Jian, Li, Xiao-Yan, Miao, Junjian et al.2020 · 15 citationsNano letters. 2019;19(6):4205-4210
Morphology evolution of fcc Ru nanoparticles under hydrogen atmosphere.30968086 · Liu, Lili, Yu, Mengting, Hou, Bo et al.2019 · 22 citationsNanoscale. 2019;11(16):8037-8046
Oriented attachment growth of monocrystalline cuprous oxide nanowires in pure water.36131967 · Meng, Jun, Hou, Chengyi, Wang, Hongzhi et al.2024 · 7 citationsNanoscale advances. 2019;1(6):2174-2179
Surface faceting and compositional evolution of Pd@Au core-shell nanocrystals during in situ annealing.30675619 · Wu, Zhemin, Tang, Min, Li, Xiaoyan et al.2019 · 20 citationsPhysical chemistry chemical physics : PCCP. 2019;21(6):3134-3139
Surface Segregation in CuNi Nanoparticle Catalysts During CO2 Hydrogenation: The Role of CO in the Reactant Mixture.30976377 · Zegkinoglou, Ioannis, Pielsticker, Lukas, Han, Zhong-Kang et al.2020 · 62 citationsThe journal of physical chemistry. C, Nanomaterials and interfaces. 2019;123(13):8421-8428
Reshaping Dynamics of Gold Nanoparticles under H2 and O2 at Atmospheric Pressure.30620561 · Chmielewski, Adrian, Meng, Jun, Zhu, Beien et al.2019 · 38 citationsACS nano. 2019;13(2):2024-2033
Direct In Situ TEM Visualization and Insight into the Facet-Dependent Sintering Behaviors of Gold on TiO2.30397982 · Yuan, Wentao, Zhang, Dawei, Ou, Yang et al.2019 · 148 citationsAngewandte Chemie (International ed. in English). 2018;57(51):16827-16831
Nearest-Neighbor Broken Bond Model for Describing the Surface Energies of Transition Metals1811.08945v1 · Xiao-Yan Li, Beien Zhu, Yi Gao2018 · 1 citationarXiv
Unexpected refacetting of palladium nanoparticles under atmospheric N2 conditions.29972158 · Zhang, Xun, Meng, Jun, Zhu, Beien et al.2018 · 33 citationsChemical communications (Cambridge, England). 2018;54(62):8587-8590
Reconstruction of Supported Metal Nanoparticles in Reaction Conditions.29637673 · Duan, Manyi, Yu, Jian, Meng, Jun et al.2019 · 102 citationsAngewandte Chemie (International ed. in English). 2018;57(22):6464-6469
In situ TEM studies of the shape evolution of Pd nanocrystals under oxygen and hydrogen environments at atmospheric pressure.29134225 · Zhang, Xun, Meng, Jun, Zhu, Beien et al.2018 · 69 citationsChemical communications (Cambridge, England). 2017;53(99):13213-13216
A grand unified model for liganded gold clusters.27910848 · Xu, Wen Wu, Zhu, Beien, Zeng, Xiao Cheng et al.2018 · 211 citationsNature communications. 2016;7:13574
Shape Evolution of Metal Nanoparticles in Water Vapor Environment.26985595 · Zhu, Beien, Xu, Zhen, Wang, Chunlei et al.2016 · 106 citationsNano letters. 2016;16(4):2628-32
Water-Induced Bimetallic Alloy Surface Segregation: A First Principle Study1601.02346v1 · Beien Zhu, Yi Gao2016 · 1 citationarXiv
Investigation of finite-size effects in chemical bonding of AuPd nanoalloys.26472381 · Zhu, Beien, Oğuz, Ismail Can, Guesmi, Hazar2016 · 13 citationsThe Journal of chemical physics. 2015;143(14):144309
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