Details of the Researcher

PHOTO

Liu Heng
Section
Advanced Institute for Materials Research
Job title
Specially Appointed Assistant Professor(Research)
Degree

  • Ph.D. (University of Manchester)

Research History 1

  • 2022/10 - 2024/03
    Tohoku University　Advanced Institute for Materials Research　Visiting scientist

Education 2

  • University of Manchester　Department of Chemical Engineering　Ph.D.

    2020/10 - 2024/03

  • Central South University　Powder Metallurgy Research Institute　Master

    2017/09 - 2020/07

Research Interests 6

  • Catalyst design

  • Electrocatalysis

  • Nanomaterials for energy conversion technology

  • Materials theory

  • Density functional theory

  • Surface state analysis

Research Areas 5

  • Nanotechnology/Materials / Basic physical chemistry /

  • Natural sciences / Bio-, chemical, and soft-matter physics /

  • Nanotechnology/Materials / Material fabrication and microstructure control /

  • Nanotechnology/Materials / Composite materials and interfaces /

  • Nanotechnology/Materials / Inorganic materials /

Awards 2

  1. Emerging Investigators in Materials Chemistry

    2025　Royal Society of Chemistry, UK

  2. Front cover article

    2023/07　RSC

Papers 47

  1. 2D Topological Electrocatalysts with Spin–Orbit Coupling: Interplay between the “Electrochemical” and “Topological” Surface States Peer-reviewed

    Heng Liu, Hung Ba Tran, Yuan Wang, Di Zhang, Yiming Lu, Hao Li

    The Journal of Physical Chemistry Letters　12892-12899　2025/12/09

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/acs.jpclett.5c03589 　

    ISSN： 1948-7185

    eISSN： 1948-7185

  2. Universal Catalyst Design Framework for Electrochemical Hydrogen Peroxide Synthesis Facilitated by Local Atomic Environment Descriptors Peer-reviewed

    Zhijian Liu, Yan Liu, Yuqi Zhang, Yeyu Deng, Zhong Zheng, Ruth Knibbe, Tianxiang Gao, Mingzhe Li, Ziye Wang, Bingqian Zhang, Xue Jia, Di Zhang, Heng Liu, Xuqiang Shao, Zhengyang Gao, Li Wei, Hao Li, Weijie Yang

    Angewandte Chemie International Edition　2025/12/08

    Publisher: Wiley

    DOI： 10.1002/anie.202518027 　

    ISSN： 1433-7851

    eISSN： 1521-3773

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    Abstract A universal design framework for high‐performance catalysts remains challenging due to diverse structures and active sites. We developed a framework integrating weighted atom‐centered symmetry function (wACSF) descriptors with machine learning, microkinetic modeling, and high‐throughput screening. The wACSF descriptors unify geometric and chemical characteristics of active sites across different catalyst families. ML models trained on wACSF accurately predicted adsorption free energies of hydroxyl (ΔG OH * , R 2 = 0.84) and oxygen (ΔG O* , R 2 = 0.91) for intermetallic alloys, metal oxides, perovskites, and single‐atom catalysts in the two‐electron water oxidation reaction (2e − WOR). Density functional theory and microkinetic modeling yielded a universal 2e − WOR volcano model that agreed well with experiments. High‐throughput screening with ML‐predicted ΔG OH* identified LiScO 2 , which achieved 90% H 2 O 2 Faradaic efficiency at 2.2 V vs. reversible hydrogen electrode (RHE) with 168‐hour stability (82%–86% retention). Experimental activity (log( j ) = 1.56) matched theoretical predictions (log( j ) = 1.28) within 5% deviation at 2.4 V_RHE. This universal framework provides a general paradigm for rational catalyst design and is implemented in the Digital Catalysis Platform ( DigCat ), enabling efficient discovery across diverse material classes and electrochemical reactions.

  3. Non-directly bonded single-atom pairs towards H2/CO electrooxidation Peer-reviewed

    Tongtong Yang, Heng Liu, Hengjie Liu, Weiyi Zhao, Jiawei Ge, Wenhui Wang, Shuai Yang, Meijian Tang, Kai Wei, Kangcheng Wang, Zeming Qi, Xian Wang, Hao Li, Junjie Ge

    Science Bulletin　2025/12

    Publisher: Elsevier BV

    DOI： 10.1016/j.scib.2025.11.061 　

    ISSN： 2095-9273

  4. In situ construction of heterojunctions between Co3O4 nanonets and Fe2O3 nanospheres for efficient triethylamine detection Peer-reviewed

    Huan Liu, Qingcai Chen, Tengfei Xu, Ke Ji, Bo Wang, Heng Liu, Wenhao Liu, Jingwen Cheng, Yukun Hu, Shu Yin, Chuanyi Wang, Jincai Zhao

    Sensors and Actuators B: Chemical　2025/11

    DOI： 10.1016/j.snb.2025.138137 　

    ISSN： 0925-4005

  5. Temperature-dependent mechanism evolution on RhRu3Ox for acidic water oxidation

    Ming-Rong Qu, Heng Liu, Si-Hua Feng, Xiao-Zhi Su, Jie Xu, Heng-Li Duan, Rui-Qi Liu, You-Yi Qin, Wen-Sheng Yan, Sheng Zhu, Rui Wu, Hao Li, Shu-Hong Yu

    Nature Communications　2025/10/20

    DOI： 10.1038/s41467-025-64286-1 　

  6. Design of metal-supported MgO catalysts for electrochemical CO2 reduction to formic acid via the Mott–Schottky effect Peer-reviewed

    Shangqing Zhao, Yuhang Wang, Heng Liu, Xue Jia, Yizhou Zhang, Linda Zhang, Bo Da, Qiang Wang, Huiling Zheng, Hao Li, Wenying Li

    Journal of Catalysis　116502-116502　2025/10

    Publisher: Elsevier BV

    DOI： 10.1016/j.jcat.2025.116502 　

    ISSN： 0021-9517

  7. Flexible temperature-pressure sensor array based on thermoelectric BiTeSe/carbon paper/BiTeSe films with nano-rice interfaces Peer-reviewed

    Min Shu, Mengran Chen, Xuefei Zhang, Heng Liu, Yan Xu, Zhe Tang, Fengling Hang, Jiwei Hou, Zhenguo Liu, Peng-an Zong

    Chemical Engineering Journal　522　168136-168136　2025/10

    Publisher: Elsevier BV

    DOI： 10.1016/j.cej.2025.168136 　

    ISSN： 1385-8947

  8. Tuning Active Hydrogen on Reconstructed RuO2/Co(OH)2 Catalysts for Selective Ammonia Synthesis Peer-reviewed

    Anquan Zhu, Heng Liu, Lulu Qiao, Bin Liu, Kunlun Liu, Chuhao Luan, Kai Liu, Yin Zhou, Dewu Lin, Guoqiang Gan, Jiapei Li, Guo Hong, Wenjun Zhang

    Advanced Materials　2025/09/25

    Publisher: Wiley

    DOI： 10.1002/adma.202515346 　

    ISSN： 0935-9648

    eISSN： 1521-4095

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    Abstract The electrochemical nitrate reduction reaction (eNO3RR) is widely recognized as a promising strategy for sustainable ammonia production and supporting the nitrogen cycle. However, its advancement is impeded by complex behavior of reaction intermediates and the inevitable reconstruction of precatalysts. To address these challenges, the generation and utilization of active hydrogen (*H) are strategically managed by tailoring the RuO2/Co3O4 precatalyst and optimizing the electrolyte composition (OH− and NO3− concentration), thereby selectively enhancing ammonia formation. Consequently, the in situ reconstructed RuO2/Co(OH)2 catalyst achieves an impressive ammonia yield of 35.9 ± 0.9 mg h−1 cm−2 and a Faradaic efficiency (FE) of 98.1 ± 2.6% at −0.3 V versus RHE. Furthermore, the catalyst shows significant potential for applications in nitrate‐rich wastewater treatment and rechargeable Zn‐NO3− batteries, maintaining stable operation for over 260 hours at 1 mA cm−2 with only a 6 mV increase in the potential window. Mechanistic studies reveal that electron‐rich RuO2 facilitates *H generation through water dissociation, which subsequently migrates to Co(OH)2 to hydrogenate nitrogenous intermediates, selectively producing ammonia. This study highlights the importance of designing efficient catalytic systems that address both precatalyst reconstruction and the complexities of reactant and intermediate conversion in electrolytes, which are essential for managing the intricate electron and proton transfer processes involved in eNO3RR.

  9. Modulating Surface‐Active Hydrogen for Facilitating Nitrate‐to‐Ammonia Electroreduction on Layered Double Hydroxides Nanosheets Peer-reviewed

    Bin Liu, Yuan Wang, Huiming Wen, Yuchen Wang, Heng Liu, Bo Da, Ke Li, Hao Luo, Hao Li, Kai Yan

    Advanced Functional Materials　2025/09/04

    Publisher: Wiley

    DOI： 10.1002/adfm.202519238 　

    ISSN： 1616-301X

    eISSN： 1616-3028

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    Abstract Electrocatalytic nitrate (NO3−) reduction reaction (NitRR) to valuable ammonia (NH3) presents a promising alternative strategy to the conventional Haber‐Bosch process, yet suffers from low Faradaic efficiency (FE) and limited NH3 yield due to the sluggish multi‐electron/proton transfer steps involved. Here, NiCuFe‐layered double hydroxides (NiCuFe‐LDHs) nanosheets with abundant metal Ni and Cu sites are synthesized for facilitating NO3−‐to‐NH3 electroreduction with a large NH3 yield of 1.64 mmol h−1 cm−2, NH3 FE of 94.8% and high stability for 15 cycles. Computational and theoretical analysis reveals the NitRR pathway and elucidates that the Cu and Ni sites act as the primary center for NO3−adsorption and activation. Meanwhile, the Ni site effectively modulates the adsorption and dissociation of H2O to provide sufficient H*, thus enhancing the NitRR activity of NiCuFe‐LDHs nanosheets. Consequently, the Zn‐NO3− battery utilizing NiCuFe‐LDHs nanosheets as the cathode delivers a high FE of 85.8%, a large NH3 yield of 1.63 mmol h−1 cm−2, and a remarkable power density of 12.4 mW cm−2, outperforming most previous reports, which enable the simultaneous NO3− pollutants removal, NH3 production, and electricity output. This work offers a promising strategy for designing and synthesizing efficient electrocatalysts for NO3− removal and value‐added NH3 production.

  10. High-Density W Single Atoms in Two-Dimensional Spinel Oxide Break the Structural Integrity for Enhanced Oxygen Evolution Catalysis

    Yong Wang, Baorui Jia, Wanjun Qin, Yuhang Wang, Sijia Liu, Yunpu Qin, Yongzhi Zhao, Luan Liu, Di Zhang, Heng Liu, Haoyin Zhong, Jianfang Liu, Juping Tu, Yadong Liu, Haoyang Wu, Deyin Zhang, Jun Fan, Xuanhui Qu, Hao Li, Mingli Qin

    Journal of the American Chemical Society　2025/09/03

    DOI： 10.1021/jacs.5c12122 　

    ISSN： 0002-7863 1520-5126

  11. Designing interfacial edge microenvironments of cobalt phosphide quantum dots/graphitic carbon nitride to modulate electron delocalization for ultrafast photocatalytic hydrogen evolution Peer-reviewed

    Xiukun Hu, Yunxiong Zeng, Heng Liu, Bo Da, Hao Li, Bo Hong, Xiaoling Peng, Xinqing Wang

    Chemical Engineering Journal　168790-168790　2025/09

    Publisher: Elsevier BV

    DOI： 10.1016/j.cej.2025.168790 　

    ISSN： 1385-8947

  12. CO2 Photoreduction into C2 Fuels Steered by Heteroatom Pair Sites in MxOy@Bi2S3 Heterojunction Peer-reviewed

    Zhixing Zhang, Qinyuan Hu, Jiawei Xie, Wensheng Yan, Jun Hu, Junfa Zhu, Yang Pan, Wenxiu Liu, Heng Liu, Xingchen Jiao

    ACS Catalysis　14021-14028　2025/07/30

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/acscatal.5c04257 　

    ISSN： 2155-5435

    eISSN： 2155-5435

  13. Surface Reconstruction Activates Non‐Noble Metal Cathode for Proton Exchange Membrane Water Electrolyzer

    Rui Wu, Heng Liu, Jie Xu, Ming‐Rong Qu, You‐Yi Qin, Xu‐Sheng Zheng, Jun‐Fa Zhu, Hao Li, Xiao‐Zhi Su, Shu‐Hong Yu

    Advanced Energy Materials　2025/07

    DOI： 10.1002/aenm.202405846 　

    ISSN： 1614-6832 1614-6840

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    <jats:title>Abstract</jats:title><jats:p>Hydrogen generation via a proton exchange membrane (PEM) electrolyzer manifests the vertex of fundamental and practical studies on technology transferring electricity into hydrogen fuels. However, the harsh working conditions, especially the strong reductive acidic electrolyte‐catalyst interface, make non‐noble metal‐based cathodes unsuitable for PEM electrolyzer. Here, a scale‐up application of F modified CoP (CoP|F) cathode is demonstrated from 0.2 cm<jats:sup>2</jats:sup> lab‐scale three‐electrode setup to a commercial 38 cm<jats:sup>2</jats:sup> PEM electrolyzer. The operando X‐ray absorption spectroscopy (XAS) and Raman results confirm that F modification can promote the breakage of Co─P bonds, reconstructed to amorphous metallic Co as true HER active sites. Density functional theory (DFT) calculations reveal that the presence of F in the CoP<jats:sub>1‐x</jats:sub> lattice would lead to a more facile formation of P‐vacancy under HER conditions, leading to more active zerovalent Co active sites for HER. This reconstructed surface shows high activity and tolerance in the reductive acidic electrolyte‐catalyst interface. When used as a cathode in a commercial PEM electrolyzer, its performance is comparable to the state‐of‐the‐art Pt/C catalyst, with a calculated hydrogen cost to be 2.17 $ kg<jats:sub>H2</jats:sub><jats:sup>−1</jats:sup>. This work suggests a surface‐reconstruction pathway to fabricate cost‐saving and durable non‐noble metal‐based cathodes for commercial PEM electrolyzers.</jats:p>

  14. Advancing electrocatalyst discovery through the lens of data science: State of the art and perspectives

    Xue Jia, Tianyi Wang, Di Zhang, Xuan Wang, Heng Liu, Liang Zhang, Hao Li

    Journal of Catalysis　447　116162-116162　2025/07

    Publisher: Elsevier BV

    DOI： 10.1016/j.jcat.2025.116162 　

    ISSN： 0021-9517

  15. Modulating Ru–O bond covalency via Ga-doping for enhanced oxygen evolution reaction in acid Peer-reviewed

    Zhongliang Liu, Heng Liu, Kai Zhou, Miaomiao Liu, Tianrui Xue, Yongjun Shen, Hao Li, Huihui Li, Chunzhong Li

    Science China Chemistry　2025/05/28

    Publisher: Springer Science and Business Media LLC

    DOI： 10.1007/s11426-025-2653-y 　

    ISSN： 1674-7291

    eISSN： 1869-1870

  16. Closed-Loop Framework for Discovering Stable and Low-Cost Bifunctional Metal Oxide Catalysts for Efficient Electrocatalytic Water Splitting in Acid

    Xue Jia, Zihan Zhou, Fangzhou Liu, Tianyi Wang, Yuhang Wang, Di Zhang, Heng Liu, Yong Wang, Songbo Ye, Koji Amezawa, Li Wei, Hao Li

    Journal of the American Chemical Society　147　(26)　22642-22654　2025/05/19

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/jacs.5c04079 　

    ISSN： 0002-7863

    eISSN： 1520-5126

  17. Carbon fiber/thermoelectric Ag 2S core–shell structure-based temperature–pressure dual-mode sensors

    Junjie Zhu, Yuan Wang, Heng Liu, Size Lou, Min Shu, Miao Liu, Peng-An Zong, Chunlei Wan

    Journal of Advanced Ceramics　2025/05

    DOI： 10.26599/jac.2025.9221073 　

    ISSN： 2226-4108 2227-8508

  18. Ball milling-induced strain engineering in nanoporous catalysts for tailoring hydrogen evolution reaction Peer-reviewed

    Qite Li, Wence Xu, Zhonghui Gao, Yanqin Liang, Hui Jiang, Zhaoyang Li, Zhenduo Cui, Heng Liu, Shengli Zhu

    Chemical Engineering Journal　509　161491-161491　2025/04

    Publisher: Elsevier BV

    DOI： 10.1016/j.cej.2025.161491 　

    ISSN： 1385-8947

  19. Temperature dependent mechanism transition effect stabilized ruthenium-based oxides for water oxidation in proton exchange membrane electrolyzer

    Shu-Hong Yu, Ming-Rong Qu, Rui Wu, Heng Liu, Sihua Feng, Sheng Zhu, Jie Xu, Heng-Li Duan, Ruiqi Liu, You-Yi Qin, Wensheng Yan, Xiaozhi Su, Hao Li

    2025/03/06

    DOI： 10.21203/rs.3.rs-4097038/v1 　

  20. Computational Single-Atom Catalyst Database Empowers the Machine Learning Assisted Design of High-Performance Catalysts

    Mingye Huang, Ruiyang Shi, Heng Liu, Wenjun Ding, Jiahang Fan, Binghui Zhou, Bo Da, Zhengyang Gao, Hao Li, Weijie Yang

    The Journal of Physical Chemistry C　129　(10)　5043-5053　2025/03/03

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/acs.jpcc.5c00491 　

    ISSN： 1932-7447

    eISSN： 1932-7455

  21. Rational design of precatalysts and controlled evolution of catalyst-electrolyte interface for efficient hydrogen production Peer-reviewed

    Anquan Zhu, Lulu Qiao, Kai Liu, Guoqiang Gan, Chuhao Luan, Dewu Lin, Yin Zhou, Shuyu Bu, Tian Zhang, Kunlun Liu, Tianyi Song, Heng Liu, Hao Li, Guo Hong, Wenjun Zhang

    Nature Communications　16　(1)　2025/02/22

    Publisher: Springer Science and Business Media LLC

    DOI： 10.1038/s41467-025-57056-6 　

    eISSN： 2041-1723

  22. Electrochemical CO2 Reduction on SnO: Insights into C1 Product Dynamic Distribution and Reaction Mechanisms Peer-reviewed

    Zhongyuan Guo, Tianyi Wang, Heng Liu, Xue Jia, Di Zhang, Li Wei, Jiang Xu, Hao Li

    ACS Catalysis　3173-3183　2025/02/06

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/acscatal.4c07987 　

    ISSN： 2155-5435

    eISSN： 2155-5435

  23. W‐Mediated Electron Accumulation in Ru−O−W Motifs Enables Ultra‐Stable Oxygen Evolution Reaction in Acid Peer-reviewed

    Kai Zhou, Heng Liu, Zhongliang Liu, Xiaoning Li, Nana Wang, Mingyue Wang, Tianrui Xue, Yongjun Shen, Hao Li, Huihui Li, Chunzhong Li

    Angewandte Chemie International Edition　2025/01/31

    Publisher: Wiley

    DOI： 10.1002/anie.202422707 　

    ISSN： 1433-7851

    eISSN： 1521-3773

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    Abstract The development of efficient and durable oxygen evolution reaction (OER) catalysts is crucial for advancing proton exchange membrane water electrolysis (PEMWE) technology, especially in the pursuit of non‐iridium alternatives. Herein, we report a Zn, W co‐doped Ru3Zn0.85W0.15Ox (RZW) ternary oxide catalyst that exhibits a low overpotential of 200 mV and remarkable stability for over 4000 hours at 10 mA cm−2 in 0.1 M HClO4. The incorporation of highly electronegative W facilitates the efficient capture of electrons released from the sacrificial Zn species during OER, and subsequently mediated to Ru sites. The observed enhancement in electron density within the stable Ru−O−W motifs substantially improves the anti‐overoxidation properties of the Ru active sites. Our findings highlight the importance of strategic metal doping in modulating the electronic structure of OER catalysts during operation, thereby facilitating the development of practical and long‐lasting water electrolysis technologies.

  24. Well‐Defined PtCo@Pt Core‐Shell Nanodendrite Electrocatalyst for Highly Durable Oxygen Reduction Reaction Peer-reviewed

    Shixin Yin, Yiting Song, Heng Liu, Jialin Cui, Zhongliang Liu, Yu Li, Tianrui Xue, Weizheng Tang, Di Zhang, Hao Li, Huihui Li, Chunzhong Li

    Small　2025/01/09

    Publisher: Wiley

    DOI： 10.1002/smll.202410080 　

    ISSN： 1613-6810

    eISSN： 1613-6829

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    Abstract The rational design of efficient electrocatalysts with controllable structure and composition is crucial for enhancing the lifetime and cost‐effectiveness of oxygen reduction reaction (ORR). PtCo nanocrystals have gained attention due to their exceptional activity, yet suffer from stability issues in acidic media. Herein, an active and highly stable electrocatalyst is developed, namely 3D Pt7Co3@Pt core‐shell nanodendrites (NDs), which are formed through the self‐assembly of small Pt nanoparticles (≈6 nm). This unique structure significantly improves the ORR with an enhanced mass activity (MA) of 0.54 A mgPt−1, surpassing that of the commercial Pt/C (com‐Pt/C) catalyst by three fold (0.17 A mgPt−1). The well‐organized dendritic morphology, along with the Pt‐rich shell, contributes significantly to the observed high catalytic activity and superior stability for acidic ORR, which exhibit a loss of 2.1% in MA and, impressively, an increase of 12.0% in specific activity (SA) after an accelerated durability test (ADT) of 40,000 potential‐scanning cycles. This work offers insights for improving the design of highly stable Pt‐based electrocatalysts for acidic ORR.

  25. 2D/1D van der Waals material-based composites for wearable thermoelectric generators and sensors Peer-reviewed

    Peng-an Zong, Wenhui Li, Mengran Chen, Heng Liu, Xuefei Zhang, Yixiang Ou

    Nanoscale　2025

    Publisher: Royal Society of Chemistry (RSC)

    DOI： 10.1039/d5nr04235f 　

    ISSN： 2040-3364

    eISSN： 2040-3372

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    A synergistic integration of 2D TaS 2 , 1D Ag NWs, and conducting polymer creates a high-performance flexible film. The composite achieves a 5-fold enhancement in power factor, paving the way for advanced flexible thermoelectrics.

  26. Decoding pH-dependent electrocatalysis through electric field models and microkinetic volcanoes

    Songbo Ye, Yuhang Wang, Heng Liu, Di Zhang, Xue Jia, Linda Zhang, Yizhou Zhang, Akichika Kumatani, Hitoshi Shiku, Hao Li

    Journal of Materials Chemistry A　2025

    DOI： 10.1039/D5TA06105A 　

  27. ∼100% enhancement of cryogenic thermoelectric performance of Bi80Sb20 alloys by incorporation of Fe3O4 nanoparticles Invited Peer-reviewed

    Mengran Chen, Zhendong Mao, Heng Liu, Shun Wan, Xugui Xia, Xuefei Zhang, Chuanrui Zhang, Qingfeng Song, Shengqiang Bai, Peng-an Zong

    Journal of Materials Chemistry A　2025

    Publisher: Royal Society of Chemistry (RSC)

    DOI： 10.1039/d5ta04222d 　

    ISSN： 2050-7488

    eISSN： 2050-7496

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    Bi80Sb20/Fe3O4 nanocomposites, prepared via stearic acid-assisted ball milling and SPS, showed a peak zT of 0.31 at 242 K (∼100% enhancement) and improved hardness, enabling simultaneous TE–mechanical optimization.

  28. Coating carbon cloth with Cu3Se2 by electrodeposition for pressure sensing and enhanced EMI shielding

    Peng-an Zong, Mengran Chen, Xia Wang, Heng Liu, Zhengxi He, Yixiang Ou, Chuan Sun

    Carbon　232　119814-119814　2025/01

    Publisher: Elsevier BV

    DOI： 10.1016/j.carbon.2024.119814 　

    ISSN： 0008-6223

  29. Asymmetric Rh-O-Co bridge sites enable superior bifunctional catalysis for hydrazine-assisted hydrogen production Peer-reviewed

    Jinrui Hu, Xuan Wang, Yi Zhou, Meihan Liu, Caikang Wang, Meng Li, Heng Liu, Hao Li, Yawen Tang, Gengtao Fu

    Chemical Science　2025

    Publisher: Royal Society of Chemistry (RSC)

    DOI： 10.1039/d4sc07442d 　

    ISSN： 2041-6520

    eISSN： 2041-6539

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    Hydrazine-assisted water splitting is a promising strategy for energy-efficient hydrogen production, yet challenges remain in developing effective catalysts that can concurrently catalyze both hydrogen evolution reaction (HER) and hydrazine oxidation...

  30. Chemiresistive triethylamine detection based on the novel Ti3C2Tx/Co-BDC gas sensor

    Huan Liu, Qingcai Chen, Tengfei Xu, Heng Liu, Lei Miao, Wenhao Liu, Jingwen Cheng, Shu Yin, Chuanyi Wang, Jincai Zhao

    Sensors and Actuators B: Chemical　423　136738-136738　2025/01

    Publisher: Elsevier BV

    DOI： 10.1016/j.snb.2024.136738 　

    ISSN： 0925-4005

  31. Synergistic Sr Activation and Cr Buffering Effect on RuO2 Electronic Structures for Enhancing the Acidic Oxygen Evolution Reaction Peer-reviewed

    Zhongliang Liu, Heng Liu, Tianrui Xue, Kai Zhou, Congcong Li, Yongjun Shen, Xiaozhi Su, Zhen-Yu Wu, Hao Li, Huihui Li, Chunzhong Li

    Nano Letters　2024/08/26

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/acs.nanolett.4c02605 　

    ISSN： 1530-6984

    eISSN： 1530-6992

  32. Platinum‐Ruthenium Bimetallic Nanoparticle Catalysts Synthesized Via Direct Joule Heating for Methanol Fuel Cells Peer-reviewed

    Yeyu Deng, Heng Liu, Leo Lai, Fangxin She, Fangzhou Liu, Mohan Li, Zixun Yu, Jing Li, Di Zhu, Hao Li, Li Wei, Yuan Chen

    Small　2024/08/06

    Publisher: Wiley

    DOI： 10.1002/smll.202403967 　

    ISSN： 1613-6810

    eISSN： 1613-6829

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    Abstract Platinum‐Ruthenium (PtRu) bimetallic nanoparticles are promising catalysts for methanol oxidation reaction (MOR) required by direct methanol fuel cells. However, existing catalyst synthesis methods have difficulty controlling their composition and structures. Here, a direct Joule heating method to yield highly active and stable PtRu catalysts for MOR is shown. The optimized Joule heating condition at 1000 °C over 50 microseconds produces uniform PtRu nanoparticles (6.32 wt.% Pt and 2.97 wt% Ru) with an average size of 2.0 ± 0.5 nanometers supported on carbon black substrates. They have a large electrochemically active surface area (ECSA) of 239 m2 g−1 and a high ECSA normalized specific activity of 0.295 mA cm−2. They demonstrate a peak mass activity of 705.9 mA mgPt−1 for MOR, 2.8 times that of commercial 20 wt.% platinum/carbon catalysts, and much superior to PtRu catalysts obtained by standard hydrothermal synthesis. Theoretical calculation results indicate that the superior catalytic activity can be attributed to modified Pt sites in PtRu nanoparticles, enabling strong methanol adsorption and weak carbon monoxide binding. Further, the PtRu catalyst demonstrates excellent stability in two‐electrode methanol fuel cell tests with 85.3% current density retention and minimum Pt surface oxidation after 24 h.

  33. Facet-Dependent Evolution of Active Components on Spinel Co3O4 for Electrochemical Ammonia Synthesis Peer-reviewed

    Anquan Zhu, Heng Liu, Shuyu Bu, Kai Liu, Chuhao Luan, Dewu Lin, Guoqiang Gan, Yin Zhou, Tian Zhang, Kunlun Liu, Guo Hong, Hao Li, Wenjun Zhang

    ACS Nano　2024/08/06

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/acsnano.4c06637 　

    ISSN： 1936-0851

    eISSN： 1936-086X

  34. Oxophilic Tm‐Sites in MoS2 Trigger Thermodynamic Spontaneous Water Dissociation for Enhanced Hydrogen Evolution Peer-reviewed

    Meng Li, Xuan Wang, Han Du, Wenrou Dong, Songbo Ye, Heng Liu, Huamei Sun, Kai Huang, Hao Li, Yawen Tang, Gengtao Fu

    Advanced Energy Materials　2024/06/11

    Publisher: Wiley

    DOI： 10.1002/aenm.202401716 　

    ISSN： 1614-6832

    eISSN： 1614-6840

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    Abstract 2D MoS2 is acknowledged as a potential alternative to Pt‐based catalysts for hydrogen evolution reaction (HER) due to its suitable *H adsorption energy. However, the weak water adsorption capacity of MoS2 in an alkaline solution limits its performance improvement toward HER. Herein, a novel rare‐earth Tm single atoms decorated MoS2 (Tm SAs‐MoS2) catalyst is proposed, and the key role of Tm SAs on the enhanced HER performance of MoS2 is identified. It is verified that the Tm‐site in MoS2 contributes to the asymmetric [Mo‐S‐Tm] unit site, which serves as the electron donor to disturb the electronic state and accelerate electron accumulation at surrounding Mo‐S site. The obtained Tm SAs‐MoS2 exhibits significantly improved HER activity with a low overpotential of 80 mV at 10 mA cm−2, robust stability and good selectivity in alkaline solution compared with pure MoS2 and most MoS2‐based catalysts. In situ Raman and theoretical calculations prove that the oxophilic Tm in [Mo‐S‐Tm] unit sites significantly improves the migration and thermodynamic spontaneous dissociation of interfacial H2O molecules during HER by the Tm‐4f‐OH orbital overlap. Such [Tm‐S‐Mo] unit site allows the optimal G*H location of Tm SAs‐MoS2, which in turn reaches the apex of the theoretical HER volcano plot. This work is expected to open up new avenues for the design of novel alkaline HER catalysts and provide a valuable understanding of rare earth enhanced mechanisms.

  35. Two-dimensional van der Waals stack heterostructures for flexible thermoelectrics Peer-reviewed

    Wenhui Li, Xuefei Zhang, Heng Liu, Min Shu, Chuanrui Zhang, Peng-an Zong

    Nano Energy　125　109605-109605　2024/06

    Publisher: Elsevier BV

    DOI： 10.1016/j.nanoen.2024.109605 　

    ISSN： 2211-2855

  36. Origin of the Activity of Electrochemical Ozone Production over Rutile PbO2 Surfaces Peer-reviewed

    Jin-Tao Jiang, Zhongyuan Guo, Shao-Kang Deng, Xue Jia, Heng Liu, Jiang Xu, Hao Li, Li-Hua Cheng

    ChemSusChem　2024/05/24

    Publisher: Wiley

    DOI： 10.1002/cssc.202400827 　

    ISSN： 1864-5631

    eISSN： 1864-564X

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    Ozonation water treatment technology has attracted increasing attention due to its environmental benign and high efficiency. Rutile PbO2 is a promising anode material for electrochemical ozone production (EOP). However, the reaction mechanism underlying ozone production catalyzed by PbO2 was rarely studied and not well‐understood, which was in part due to the overlook of the electrochemistry‐driven formation of oxygen vacancy (OV) of PbO2. Herein, we unrevealed the origin of the EOP activity of PbO2 starting from the electrochemical surface state analysis using density functional theory (DFT) calculations, activity analysis, and catalytic volcano modeling. Interestingly, we found that under experimental EOP potential (i.e., a potential around 2.2 V vs. reversible hydrogen electrode), OV can still be generated easily on PbO2 surfaces. Our subsequent kinetic and thermodynamic analyses show that these OV sites on PbO2 surfaces are highly active for the EOP reaction through an interesting atomic oxygen (O*)‐O2 coupled mechanism. In particular, rutile PbO2(101) with the “in‐situ” generated OV exhibited superior EOP activities, outperforming (111) and (110). Finally, by catalytic modeling, we found that PbO2 is close to the theoretical optimum of the reaction, suggesting a superior EOP performance of rutile PbO2. All these analyses are in good agreement with experimental observations.

  37. Advancing Thermoelectric Performance of Bi2Te3 below 400 K Peer-reviewed

    Qingchen Han, Peng-An Zong, Heng Liu, Ziming Zhang, Kelin Shen, Miao Liu, Zhendong Mao, Qingfeng Song, Shengqiang Bai

    ACS Applied Materials &amp; Interfaces　2024/05/17

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/acsami.4c03307 　

    ISSN： 1944-8244

    eISSN： 1944-8252

  38. Reversible Hydrogen Electrode (RHE) Scale Dependent Surface Pourbaix Diagram at Different pH Peer-reviewed

    Heng Liu, Di Zhang, Yuan Wang, Hao Li

    Langmuir　2024/03/29

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/acs.langmuir.4c00298 　

    ISSN： 1520-5827

  39. Steering CO2 Electroreduction to C2+ Products via Enhancing Localized *CO Coverage and Local Pressure in Conical Cavity Peer-reviewed

    Chunzhong Li, Tingting Zhang, Heng Liu, Zhongyuan Guo, Zhongliang Liu, Haojun Shi, Jialin Cui, Hao Li, Huihui Li, Chunzhong Li

    Advanced Materials　2024/02/02

    Publisher: Wiley

    DOI： 10.1002/adma.202312204 　

    ISSN： 1521-4095

  40. A Doping‐Induced SrCo0.4Fe0.6O3/CoFe2O4 Nanocomposite for Efficient Oxygen Evolution in Alkaline Media Peer-reviewed

    Heng Liu, Yuan Wang, Pengfei Tan, Egon C. dos Santos, Stuart Holmes, Hao Li, Jun Pan, Carmine D'Agostino

    Small　2023/12/18

    Publisher: Wiley

    DOI： 10.1002/smll.202308948 　

    ISSN： 1613-6829

  41. Cation‐Deficient Perovskites Greatly Enhance the Electrocatalytic Activity for Oxygen Reduction Reaction Peer-reviewed

    Qun Li, Di Zhang, Jiabin Wu, Simin Dai, Heng Liu, Min Lu, Renwen Cui, Wenxi Liang, Dingsheng Wang, Pinxian Xi, Meilin Liu, Hao Li, Liang Huang

    Advanced Materials　36　(7)　2023/12/07

    Publisher: Wiley

    DOI： 10.1002/adma.202309266 　

    ISSN： 1521-4095

  42. Identifying Stable Electrocatalysts Initialized by Data Mining: Sb2WO6 for Oxygen Reduction Peer-reviewed

    Xue Jia, Zixun Yu, Fangzhou Liu, Heng Liu, Di Zhang, Egon Campos dos Santos, Hao Zheng, Yusuke Hashimoto, Yuan Chen, Li Wei, Hao Li

    Advanced Science　11　(5)　2023/12/07

    Publisher: Wiley

    DOI： 10.1002/advs.202305630 　

    ISSN： 2198-3844

  43. The CatMath: an online predictive platform for thermal + electrocatalysis Invited Peer-reviewed

    Heng Liu, Hao Zheng, Zhenhe Jia, Binghui Zhou, Yan Liu, Xuelu Chen, Yajun Feng, Li Wei, Weijie Yang, Hao Li

    Frontiers of Chemical Science and Engineering　17　(12)　2023/10/31

    Publisher: Springer Science and Business Media LLC

    DOI： 10.1007/s11705-023-2371-3 　

    ISSN： 2095-0187

  44. The surface states of transition metal X-ides under electrocatalytic conditions Peer-reviewed

    Heng Liu, Xue Jia, Ang Cao, Li Wei, Carmine D’agostino, Hao Li

    The Journal of Chemical Physics　2023/03/28

    DOI： 10.1063/5.0147123 　

  45. Origin of the superior oxygen reduction activity of zirconium nitride in alkaline media Peer-reviewed

    Heng Liu, Di Zhang, Stuart M. Holmes, Carmine D'Agostino, Hao Li

    Chemical Science　14　(34)　9000-9009　2023

    Publisher: Royal Society of Chemistry ({RSC})

    DOI： 10.1039/d3sc01827j 　

    ISSN： 2041-6520 2041-6539

    More details Close

    <jats:p>This work identifies a new mechanism for the origin of the superior ORR activity of ZrN in alkaline media, combining electrochemical surface state analysis, density functional theory, and pH-dependent microkinetic modeling.</jats:p>

  46. Prussian blue analogue-derived Mn–Fe oxide nanocubes with controllable crystal structure and crystallinity as highly efficient OER electrocatalysts Peer-reviewed

    Quanyin Ma, Rui Dong, Heng Liu, Anquan Zhu, Lulu Qiao, Yongjin Ma, Juan Wang, Jianping Xie, jun pan

    Journal of Alloys and Compounds　820　153438-153438　2020/04

    Publisher: Elsevier {BV}

    DOI： 10.1016/j.jallcom.2019.153438 　

    ISSN： 0925-8388

  47. Sodium borohydride-assisted synthesis of strontium substituted lanthanum cobaltate with in-situ generated cobaltosic oxide: Towards enhanced oxygen evolution reaction in alkaline media Peer-reviewed

    Heng Liu, Pengfei Tan, Quanyin Ma, Rui Dong, Anquan Zhu, Lulu Qiao, Meifang Tang, Erping Li, jun pan

    Journal of Colloid and Interface Science　557　103-111　2019/12

    Publisher: Elsevier {BV}

    DOI： 10.1016/j.jcis.2019.09.023 　

    ISSN： 0021-9797

Show all ︎Show first 5

Presentations 8

  1. Disclose the nature of pre-catalyst by surface state identification Invited

    MRS Fall meeting　2025/12/03

  2. Theoretical identification of surface states of metal X-ides under electrocatalytic conditions Invited

    The 13th Early Career Researchers Ensemble Workshop　2024/12/11

  3. CatMath: an online predictive platform for thermal + electrocatalysis

    CRCGP-MSSP2024　2024/11/19

  4. Verify the real surface state of metal X-ides for oxygen electrocatalysis Invited

    2024 Xiangjiang Forum　2024/10/19

  5. Identify the surface state of electrocatalysts Invited

    Heng Liu

    DTU-AIMR Catalyst Workshop　2024/03/05

  6. A Doping-Induced SrCo0.4Fe0.6O3/CoFe2O4 Nanocomposite for Efficient Oxygen Evolution in Alkaline Media

    Heng Liu

    PGR conference of the Department of Chemical Engineering

  7. A Novel Designed Perovskite @ Spinel Nanocomposite for Efficient Oxygen Evolution Reaction in Alkaline Solution

    Heng Liu

    32nd Topical Meeting of the International Society of Electrochemistry

  8. A Novel Designed Perovskite @ Spinel Nanocomposite for Efficient Oxygen Evolution in Alkaline Solution

    Heng Liu

    8th UK Catalysis Conference　2022/01/07

Show all Show first 5

Research Projects 2

  1. Explore the pH-dependent surface state and oxygen evolution reaction performance for transition metal carbides

    LIU HENG

    Offer Organization: 日本学術振興会

    System: 科学研究費助成事業

    Category: 研究活動スタート支援

    Institution: 東北大学

    2024/07/31 - 2026/03/31

  2. Ensemble Grants for Early Career Researchers 2024

    2024/07 - 2025/03

Teaching Experience 2

  1. Process Heater Transfer　University of Manchester

  2. Catalytic Reaction Engineering　University of Manchester

Academic Activities 3

  1. Youth Editorial Board Member

    2025/08 - Present

    Activity type: Scientific advice/Review

  2. Guest editor

    2024/11/28 - Present

    Activity type: Academic society, research group, etc.

  3. Chair

    2024/11 - Present

    Activity type: Competition, symposium, etc.