People
Senior Research Fellow
Pengru Huang
Title
Senior Research Fellows
Degree
PhD
Research Interests
Condensed matter physics; Density functional theory calculation; high throughput calculation and data-driven material science; machine learning;
Research Group
I-FIM Publications:
2026 |
Yang, Tianhao; Huang, Pengru; Qiu, Zhizhan; Han, Yixuan; Guan, Dong; Lyu, Pin; Su, Jie; Novoselov, Kostya S; Fang, Hanyan; Lu, Jiong Atomic-Scale Engineering and Strain Modulation of Quantum Defects in Hexagonal Boron Nitride ACS NANO, 20 (13), pp. 10594-10604, 2026, DOI: 10.1021/acsnano.5c22322. @article{WOS:001724611900001, title = {Atomic-Scale Engineering and Strain Modulation of Quantum Defects in Hexagonal Boron Nitride}, author = {Tianhao Yang and Pengru Huang and Zhizhan Qiu and Yixuan Han and Dong Guan and Pin Lyu and Jie Su and Kostya S Novoselov and Hanyan Fang and Jiong Lu}, doi = {10.1021/acsnano.5c22322}, times_cited = {0}, issn = {1936-0851}, year = {2026}, date = {2026-04-01}, journal = {ACS NANO}, volume = {20}, number = {13}, pages = {10594-10604}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {Understanding and engineering atomic defects in hexagonal boron nitride (hBN) provides a powerful platform for realizing solid-state quantum emitters and spin qubits, advancing the field of quantum information science and technologies. However, the full potential of such quantum defects remains locked by the critical lack of a deterministic structure-property relationship at the atomic scale. Here, we demonstrate a strategy to atomically engineer and decipher quantum defects in hBN by integrating scanning tunneling microscopy/spectroscopy (STM/STS) and noncontact atomic force-microscopy with a CO-functionalized tip. We implemented controllable argon ion bombardment to create both boron vacancies (VB) and nitrogen vacancies (VN) in submonolayer hBN grown on Cu(111). Simultaneously, encapsulated Ar species trapped between hBN and Cu(111) locally lift the hBN to form nanobubbles, thereby decoupling atomic vacancies from the metal substrate and enabling direct probing of their electronic states. For the on-bubble VN, STS measurement reveals a prominent in-gap state with a phonon replica. Furthermore, with aid of STM tip-assisted manipulation, we demonstrate that the tuning of nanobubble sizes modulates their strain profile, thereby modulating the energetic positions of electronic states in on-bubble defects, corroborated by density functional calculations. Our studies offer insight into the intrinsic defect structures in hBN and quantum defect engineering via local strain engineering.}, keywords = {}, pubstate = {published}, tppubtype = {article} } Understanding and engineering atomic defects in hexagonal boron nitride (hBN) provides a powerful platform for realizing solid-state quantum emitters and spin qubits, advancing the field of quantum information science and technologies. However, the full potential of such quantum defects remains locked by the critical lack of a deterministic structure-property relationship at the atomic scale. Here, we demonstrate a strategy to atomically engineer and decipher quantum defects in hBN by integrating scanning tunneling microscopy/spectroscopy (STM/STS) and noncontact atomic force-microscopy with a CO-functionalized tip. We implemented controllable argon ion bombardment to create both boron vacancies (VB) and nitrogen vacancies (VN) in submonolayer hBN grown on Cu(111). Simultaneously, encapsulated Ar species trapped between hBN and Cu(111) locally lift the hBN to form nanobubbles, thereby decoupling atomic vacancies from the metal substrate and enabling direct probing of their electronic states. For the on-bubble VN, STS measurement reveals a prominent in-gap state with a phonon replica. Furthermore, with aid of STM tip-assisted manipulation, we demonstrate that the tuning of nanobubble sizes modulates their strain profile, thereby modulating the energetic positions of electronic states in on-bubble defects, corroborated by density functional calculations. Our studies offer insight into the intrinsic defect structures in hBN and quantum defect engineering via local strain engineering.
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Zhang, Jiyuan; Zhao, Haoyu; Cai, Shuning; Yang, Xueqing; Zhang, Yabin; Yuan, Bingkai; Wang, Junyong; Chen, Jingzhe; Huang, Pengru; Zhan, Gaolei Interface phase engineering of monolayer Sb2O3 on Au(111) MATERIALS ADVANCES, 7 (7), pp. 3532-3536, 2026, DOI: 10.1039/d6ma00100a. @article{WOS:001722339700001, title = {Interface phase engineering of monolayer Sb2O3 on Au(111)}, author = {Jiyuan Zhang and Haoyu Zhao and Shuning Cai and Xueqing Yang and Yabin Zhang and Bingkai Yuan and Junyong Wang and Jingzhe Chen and Pengru Huang and Gaolei Zhan}, doi = {10.1039/d6ma00100a}, times_cited = {0}, year = {2026}, date = {2026-04-01}, journal = {MATERIALS ADVANCES}, volume = {7}, number = {7}, pages = {3532-3536}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {By subtle control over the deposition flux and growth temperature of inorganic dielectric molecular Sb2O3, two kinetic phases and a thermodynamically stabilized phase were successfully obtained on Au(111). Phase transition processes and selective growth of molecular self-assembly were monitored by STM, backed up by DFT calculations. Furthermore, theoretical calculations elucidate the impact of molecular arrangement on the modulation of dielectric properties.}, keywords = {}, pubstate = {published}, tppubtype = {article} } By subtle control over the deposition flux and growth temperature of inorganic dielectric molecular Sb2O3, two kinetic phases and a thermodynamically stabilized phase were successfully obtained on Au(111). Phase transition processes and selective growth of molecular self-assembly were monitored by STM, backed up by DFT calculations. Furthermore, theoretical calculations elucidate the impact of molecular arrangement on the modulation of dielectric properties.
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Wang, Qiang; Li, Tan; Huang, Pengru; Yu, Qi; Fu, Kun; Xi, Shibo; Han, Xiaocang; Hu, Jingcong; Zhao, Xiaoxu; Shao, Haipei; Lin, Ming; Meng, Yang; Chen, Jinxing; Li, Jiali; Diao, Caozheng; Hai, Xiao; Wang, Yulin; Fu, Xingjie; Sun, Jialu; Novoselov, Kostya S; Liu, Richard Y; Li, Jun; Lu, Jiong Geminal Atom Catalysts with Minimized d-Orbital Holes Enable β-Elimination-Resistant C(sp2)-C(sp3) Cross-Coupling JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 148 (15), pp. 16138-16150, 2026, DOI: 10.1021/jacs.6c00936. @article{WOS:001736603300001, title = {Geminal Atom Catalysts with Minimized d-Orbital Holes Enable β-Elimination-Resistant C(sp2)-C(sp3) Cross-Coupling}, author = {Qiang Wang and Tan Li and Pengru Huang and Qi Yu and Kun Fu and Shibo Xi and Xiaocang Han and Jingcong Hu and Xiaoxu Zhao and Haipei Shao and Ming Lin and Yang Meng and Jinxing Chen and Jiali Li and Caozheng Diao and Xiao Hai and Yulin Wang and Xingjie Fu and Jialu Sun and Kostya S Novoselov and Richard Y Liu and Jun Li and Jiong Lu}, doi = {10.1021/jacs.6c00936}, times_cited = {0}, issn = {0002-7863}, year = {2026}, date = {2026-04-01}, journal = {JOURNAL OF THE AMERICAN CHEMICAL SOCIETY}, volume = {148}, number = {15}, pages = {16138-16150}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {Heterogeneous C(sp2)-C(sp3) Suzuki-Miyaura coupling offers an attractive route for the large-scale and sustainable synthesis of structurally complex and pharmaceutically relevant molecules that are otherwise difficult to access. However, the low reactivity of unactivated alkyl electrophiles and the intrinsic instability of alkyl metal intermediates, particularly their propensity for beta-hydride elimination, render selective C(sp2)-C(sp3) bond formation exceptionally challenging. Here, we integrate high-throughput density functional theory (DFT) screening with quantum-chemical calculations to identify Cu-based geminal-atom catalysts as optimal candidates and uncover the critical role of d-orbital holes that promote agostic interactions, leading to undesired beta-hydride elimination. Guided by these insights, we develope a d-orbital hole passivation strategy to fabricate a class of high-fidelity Cu-based geminal-atom catalysts (HF-Cu/GACs), simultaneously accelerating oxidative addition and suppressing beta-hydride elimination, enabling broad-scope and highly selective C(sp2)-C(sp3) cross-coupling between aryl boronic esters and alkyl (pseudo)halides. These catalysts enable the synthesis of diverse pharmaceutically relevant intermediates in fewer steps, with higher yields and using safer, more sustainable conditions compared to traditional routes. Mechanistic studies reveal that the HF-Cu/GACs feature paired, low-valent Cu centers with minimal d-orbital holes, and that C-Br bond activation proceeds through a surface-mediated single-electron transfer between coadsorbed reactants, rather than free-radical rebound pathways. The findings here establish a generalizable strategy for electronic-state engineering of geminal metal sites to overcome long-standing challenges in cross-coupling chemistry and highlight the potential of heterogeneous Cu catalysts for the sustainable synthesis of fine chemicals and pharmaceuticals.}, keywords = {}, pubstate = {published}, tppubtype = {article} } Heterogeneous C(sp2)-C(sp3) Suzuki-Miyaura coupling offers an attractive route for the large-scale and sustainable synthesis of structurally complex and pharmaceutically relevant molecules that are otherwise difficult to access. However, the low reactivity of unactivated alkyl electrophiles and the intrinsic instability of alkyl metal intermediates, particularly their propensity for beta-hydride elimination, render selective C(sp2)-C(sp3) bond formation exceptionally challenging. Here, we integrate high-throughput density functional theory (DFT) screening with quantum-chemical calculations to identify Cu-based geminal-atom catalysts as optimal candidates and uncover the critical role of d-orbital holes that promote agostic interactions, leading to undesired beta-hydride elimination. Guided by these insights, we develope a d-orbital hole passivation strategy to fabricate a class of high-fidelity Cu-based geminal-atom catalysts (HF-Cu/GACs), simultaneously accelerating oxidative addition and suppressing beta-hydride elimination, enabling broad-scope and highly selective C(sp2)-C(sp3) cross-coupling between aryl boronic esters and alkyl (pseudo)halides. These catalysts enable the synthesis of diverse pharmaceutically relevant intermediates in fewer steps, with higher yields and using safer, more sustainable conditions compared to traditional routes. Mechanistic studies reveal that the HF-Cu/GACs feature paired, low-valent Cu centers with minimal d-orbital holes, and that C-Br bond activation proceeds through a surface-mediated single-electron transfer between coadsorbed reactants, rather than free-radical rebound pathways. The findings here establish a generalizable strategy for electronic-state engineering of geminal metal sites to overcome long-standing challenges in cross-coupling chemistry and highlight the potential of heterogeneous Cu catalysts for the sustainable synthesis of fine chemicals and pharmaceuticals.
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Chen, Mengyi; Huang, Pengru; Novoselov, Kostya S; Li, Qianxiao Scalable learning of macroscopic stochastic dynamics PHYSICAL REVIEW MATERIALS, 10 (3), 2026, DOI: 10.1103/mlh4-htxv. @article{WOS:001724571000001, title = {Scalable learning of macroscopic stochastic dynamics}, author = {Mengyi Chen and Pengru Huang and Kostya S Novoselov and Qianxiao Li}, doi = {10.1103/mlh4-htxv}, times_cited = {0}, issn = {2475-9953}, year = {2026}, date = {2026-03-01}, journal = {PHYSICAL REVIEW MATERIALS}, volume = {10}, number = {3}, publisher = {AMER PHYSICAL SOC}, address = {ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA}, abstract = {Macroscopic dynamical descriptions of complex physical systems are crucial for understanding and controlling material behavior. With the growing availability of data and compute, machine learning has become a promising alternative to first-principles methods to build accurate macroscopic models from microscopic trajectory simulations. However, for spatially extended systems, direct simulations of sufficiently large microscopic systems that inform macroscopic behavior are prohibitive. In this work, we propose a framework that learns the macroscopic dynamics of large stochastic microscopic systems using only small-system simulations. Our framework employs a partial evolution scheme to generate training data pairs by evolving large-system snapshots within local patches. We subsequently derive the closure variables associated with the macroscopic observables and learn the macroscopic dynamics using a custom loss. Furthermore, we introduce a hierarchical upsampling scheme that enables the efficient generation of large-system snapshots from small-system snapshots. We empirically demonstrate the accuracy and robustness of our framework through a variety of stochastic spatially extended systems, including those described by stochastic partial differential equations, idealized lattice spin systems, and a more realistic NbMoTa alloy system.}, keywords = {}, pubstate = {published}, tppubtype = {article} } Macroscopic dynamical descriptions of complex physical systems are crucial for understanding and controlling material behavior. With the growing availability of data and compute, machine learning has become a promising alternative to first-principles methods to build accurate macroscopic models from microscopic trajectory simulations. However, for spatially extended systems, direct simulations of sufficiently large microscopic systems that inform macroscopic behavior are prohibitive. In this work, we propose a framework that learns the macroscopic dynamics of large stochastic microscopic systems using only small-system simulations. Our framework employs a partial evolution scheme to generate training data pairs by evolving large-system snapshots within local patches. We subsequently derive the closure variables associated with the macroscopic observables and learn the macroscopic dynamics using a custom loss. Furthermore, we introduce a hierarchical upsampling scheme that enables the efficient generation of large-system snapshots from small-system snapshots. We empirically demonstrate the accuracy and robustness of our framework through a variety of stochastic spatially extended systems, including those described by stochastic partial differential equations, idealized lattice spin systems, and a more realistic NbMoTa alloy system.
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Liu, Jiaxi; Huang, Pengru; Xia, Yongpeng; Liu, Yanping; Luo, Yumei; Zhang, Huanzhi; Zou, Yongjin; Chu, Hailiang; Zhang, Gaixia; Sun, Shuhui; Verevkin, Sergey P; Vostrikov, Sergey V; Sun, Lixian; Xu, Fen; Liu, Zongwen; Pan, Hongge High-entropy alloys for hydrogen storage, separation, and detection: Recent progress and prospects ESCIENCE, 6 (2), 2026, DOI: 10.1016/j.esci.2025.100506. @article{WOS:001691054000001, title = {High-entropy alloys for hydrogen storage, separation, and detection: Recent progress and prospects}, author = {Jiaxi Liu and Pengru Huang and Yongpeng Xia and Yanping Liu and Yumei Luo and Huanzhi Zhang and Yongjin Zou and Hailiang Chu and Gaixia Zhang and Shuhui Sun and Sergey P Verevkin and Sergey V Vostrikov and Lixian Sun and Fen Xu and Zongwen Liu and Hongge Pan}, doi = {10.1016/j.esci.2025.100506}, times_cited = {4}, issn = {2097-2431}, year = {2026}, date = {2026-03-01}, journal = {ESCIENCE}, volume = {6}, number = {2}, publisher = {KEAI PUBLISHING LTD}, address = {16 DONGHUANGCHENGGEN NORTH ST, Building 5, Room 411, BEIJING, DONGCHENG DISTRICT 100009, PEOPLES R CHINA}, abstract = {As a pivotal clean energy carrier with promising efficiency, environmental friendliness, and sustainability, hydrogen stands at the forefront of the global energy technology revolution. However, achieving the efficient storage, easy separation, and trace detection of hydrogen remain critical challenges. High-entropy alloys (HEAs) have garnered attention because of their remarkable attributes, including high stability, single-phase reversibility, and a wide tunable range of composition and electronic structure. Commencing with a succinct background overview, we explore the pivotal role of theoretical methods in designing the phase structure and ensuring the stability of HEAs, focusing especially on diverse element types and contents. We then present a summary of prevalent methods for preparing HEAs, followed by a detailed examination of recent advances in their hydrogen-related properties, encompassing hydrogen storage, separation, and detection. Finally, we look at the existing challenges and offer perspectives on the trajectory of future research and applications in this promising technological domain.}, keywords = {}, pubstate = {published}, tppubtype = {article} } As a pivotal clean energy carrier with promising efficiency, environmental friendliness, and sustainability, hydrogen stands at the forefront of the global energy technology revolution. However, achieving the efficient storage, easy separation, and trace detection of hydrogen remain critical challenges. High-entropy alloys (HEAs) have garnered attention because of their remarkable attributes, including high stability, single-phase reversibility, and a wide tunable range of composition and electronic structure. Commencing with a succinct background overview, we explore the pivotal role of theoretical methods in designing the phase structure and ensuring the stability of HEAs, focusing especially on diverse element types and contents. We then present a summary of prevalent methods for preparing HEAs, followed by a detailed examination of recent advances in their hydrogen-related properties, encompassing hydrogen storage, separation, and detection. Finally, we look at the existing challenges and offer perspectives on the trajectory of future research and applications in this promising technological domain.
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