Haobo Li

Haobo Li

School of Chemical Engineering

Faculty of Sciences, Engineering and Technology

Eligible to supervise Masters and PhD - email supervisor to discuss availability.

Artificial-Intelligence assisted design of catalysts

  • Appointments

    Date Position Institution name
    2024 - 2026 ARC DECRA Fellow University of Adelaide
    2022 - 2023 Research Fellow University of Adelaide
    2018 - 2021 Alexander von Humboldt Fellowship Technical University Munich
    2017 - 2018 Assistant researcher Westlake University
  • Language Competencies

    Language Competency
    Chinese (Mandarin) Can read, write, speak, understand spoken and peer review
    English Can read, write, speak, understand spoken and peer review
    German Can read, write, speak and understand spoken
  • Education

    Date Institution name Country Title
    2012 - 2017 Dalian Institute of Chemical Physics China PhD
    2008 - 2012 Nankai University China B.S.
  • Journals

    Year Citation
    2024 Wu, D., Wu, J., Li, H., Lv, W., Song, Y., Ma, D., & Jia, Y. (2024). Unlocking the potential of alkaline-earth metal active centers for nitrogen activation and ammonia synthesis: the role of s-d orbital synergy. Journal of Materials Chemistry A, 12(7), 4278-4289.
    DOI Scopus1
    2024 Chen, Y., Yang, C., Li, H., Ma, Z., Wu, D., Yao, Y., . . . Ma, D. (2024). Ti<sup>3+</sup> redox dynamics enabling efficient nitrate reduction to ammonia on Ti<inf>2</inf>O<inf>3</inf>. Chemical Engineering Journal, 481, 148857.
    2024 Xu, X., Li, H., Han, X., & Zheng, Y. (2024). Enhancing electrochemical methane coupling in solid oxide cells by tuning oxygen species in the catalyst. Journal of Materials Chemistry A, 12(9), 5115-5123.
    2024 Liu, Z., Li, G., Xi, M., Huang, Y., Li, H., Jin, H., . . . Guo, Z. (2024). Interfacial Engineering of Zn Metal via a Localized Conjugated Layer for Highly Reversible Aqueous Zinc Ion Battery. Angewandte Chemie International Edition, 63(14), e202319091-1-e202319091-9.
    DOI Scopus1
    2024 Li, H., Wu, D., Wu, J., Lv, W., Duan, Z., & Ma, D. (2024). Graphene-based iron single-atom catalysts for electrocatalytic nitric oxide reduction: a first-principles study. Nanoscale, 16(14), 7058-7067.
    2023 Zhang, D., Li, H., Lu, H., Yin, Z., Fusco, Z., Riaz, A., . . . Karuturi, S. (2023). Unlocking the performance of ternary metal (hydro)oxide amorphous catalysts via data-driven active-site engineering. Energy and Environmental Science, 11(11), 5065-5075.
    DOI Scopus1
    2023 Wu, J., Wu, D., Li, H., Song, Y., Lv, W., Yu, X., & Ma, D. (2023). Tailoring the coordination environment of double-atom catalysts to boost electrocatalytic nitrogen reduction: a first-principles study. Nanoscale, 15(39), 16056-16067.
    DOI Scopus15 Europe PMC1
    2023 Yao, Y., Wang, H., Dong, K., Li, H., Liang, J., Li, R., . . . Sun, X. (2023). Shifting the O<inf>2</inf> reduction pathway from H<inf>2</inf>O to H<inf>2</inf>O<inf>2</inf>via in situ reconstruction of Ti<inf>2</inf>O<inf>3</inf> nanoparticles. Journal of Materials Chemistry A, 11(41), 22154-22160.
    DOI Scopus8 WoS4
    2023 Wu, D., Wu, J., Lv, P., Li, H., Chu, K., & Ma, D. (2023). Atomically Dispersed Alkaline-Earth Metals as Active Centers for CO<inf>2</inf> Electroreduction to Exclusively Produce Formate. Small Structures, 4(7).
    DOI Scopus23
    2023 Zhao, Y., Li, H., Shan, J., Zhang, Z., Li, X., Shi, J. Q., . . . Li, H. (2023). Machine Learning Confirms the Formation Mechanism of a Single-Atom Catalyst via Infrared Spectroscopic Analysis. Journal of Physical Chemistry Letters, 14(49), 11058-11062.
    2023 Li, H., Jiao, Y., Davey, K., & Qiao, S. (2023). Data-driven Machine Learning for Understanding Surface Structures of Heterogeneous Catalysts. Angewandte Chemie International Edition, 62(9), e202216383-1-e202216383-13.
    DOI Scopus28 WoS8 Europe PMC3
    2023 Zhang, S., Li, H., Wang, L., Liu, J., Liang, G., Davey, K., . . . Qiao, S. -Z. (2023). Boosted Photoreforming of Plastic Waste via Defect-Rich NiPS₃ Nanosheets. Journal of the American Chemical Society, 145(11), 6410-6419.
    DOI Scopus37 WoS14 Europe PMC5
    2023 Li, H., Li, H., Wei, P., Wang, Y., Zang, Y., Gao, D., . . . Bao, X. (2023). Tailoring acidic microenvironments for carbon-efficient CO<inf>2</inf> electrolysis over a Ni-N-C catalyst in a membrane electrode assembly electrolyzer. Energy and Environmental Science, 16(4), 1502-1510.
    DOI Scopus48 WoS17
    2023 Mairegger, T., Li, H., Grießer, C., Winkler, D., Filser, J., Hörmann, N. G., . . . Kunze-Liebhäuser, J. (2023). Electroreduction of CO<sub>2</sub> in a Non-aqueous Electrolyte─The Generic Role of Acetonitrile. ACS Catalysis, 13(9), 5780-5786.
    DOI Scopus3 WoS1 Europe PMC1
    2023 Karuturi, S., Zhang, D., Li, H., Lu, H., Yin, Z., Fusco, Z., . . . Catchpole, K. (2023). WITHDRAWN: Unlocking the performance of ternary metal (hydro)oxide amorphous catalysts via data-driven active-site engineering.
    2023 Shen, H., Jin, H., Li, H., Wang, H., Duan, J., Jiao, Y., & Qiao, S. -Z. (2023). Acidic CO2-to-HCOOH electrolysis with industrial-level current on phase engineered tin sulfide.. Nature Communications, 14(1), 10 pages.
    DOI Scopus36 WoS4 Europe PMC2
    2023 Li, H., Jiang, Y., Li, X., Davey, K., Zheng, Y., Jiao, Y., & Qiao, S. -Z. (2023). C₂₊ Selectivity for CO₂ Electroreduction on Oxidized Cu-Based Catalysts. Journal of the American Chemical Society, 145(26), 14335-14344.
    DOI Scopus25 WoS4 Europe PMC4
    2023 Jiao, Y., Li, H., Jiao, Y., & Qiao, S. -Z. (2023). Activity and Selectivity Roadmap for C-N Electro-Coupling on MXenes. J Am Chem Soc, 145(28), 15572-15580.
    DOI Scopus13 WoS4 Europe PMC2
    2023 Wu, H., Xu, X., Wu, J., Zhai, J., Wu, F., Li, Y., . . . Gao, Y. (2023). Atomic Engineering Modulates Oxygen Reduction of Hollow Carbon Matrix Confined Single Metal-Nitrogen Sites for Zinc-Air Batteries. Small, 19(44), 10 pages.
    DOI Scopus1
    2023 Li, X., Li, H., Zhang, Z., Shi, J. Q., Jiao, Y., & Qiao, S. -Z. (2023). Active-learning accelerated computational screening of A₂B@NG catalysts for CO₂ electrochemical reduction. Nano Energy, 115, 108695-1-108695-9.
    DOI Scopus2
    2022 Lin, Y., Liang, J., Li, H., Zhang, L., Mou, T., Li, T., . . . Sun, X. (2022). Bi nanodendrites for highly efficient electrocatalytic NO reduction to NH<inf>3</inf> at ambient conditions. Materials Today Physics, 22, 1-7.
    DOI Scopus46
    2022 Jin, H., Yu, H., Li, H., Davey, K., Song, T., Paik, U., & Qiao, S. (2022). MXene Analogue: A 2D Nitridene Solid Solution for High‐Rate Hydrogen Production. Angewandte Chemie, 134(27), 1-8.
    2022 Li, H., & Reuter, K. (2022). Ab Initio Thermodynamic Stability of Carbide Catalysts under Electrochemical Conditions. ACS Catalysis, 12(16), 10506-10513.
    DOI Scopus7 WoS6
    2022 Wei, W., Zhang, C., Li, H., Pan, J., Tan, Z., Li, Y., & Cui, Y. (2022). In Situ Growth Dynamics of Uniform Bilayer Graphene with Different Twisted Angles Following Layer-by-Layer Mode.. J Phys Chem Lett, 13(48), 11201-11207.
    DOI Scopus5 Europe PMC1
    2022 Zhang, D., Li, H., Riaz, A., Sharma, A., Liang, W., Wang, Y., . . . Karuturi, S. (2022). Unconventional direct synthesis of Ni₃N/Ni with N-vacancies for efficient and stable hydrogen evolution. Energy and Environmental Science, 15(1), 185-195.
    DOI Scopus41 WoS28
    2022 Jin, H., Yu, H., Li, H., Davey, K., Song, T., Paik, U., & Qiao, S. (2022). MXene Analogue: A 2D Nitridene Solid Solution for High Rate Hydrogen Production. Angewandte Chemie International Edition, 61(27), 8 pages.
    DOI Scopus62 WoS43 Europe PMC6
    2021 Lin, L., Li, H., Wang, Y., Li, H., Wei, P., Nan, B., . . . Bao, X. (2021). Temperature-Dependent CO<inf>2</inf> Electroreduction over Fe-N-C and Ni-N-C Single-Atom Catalysts. Angewandte Chemie - International Edition, 60(51), 26582-26586.
    DOI Scopus61 WoS47 Europe PMC4
    2021 Li, H., Liu, Y., Chen, K., Margraf, J. T., Li, Y., & Reuter, K. (2021). Subgroup Discovery Points to the Prominent Role of Charge Transfer in Breaking Nitrogen Scaling Relations at Single-Atom Catalysts on VS<inf>2</inf>. ACS Catalysis, 11(13), 7906-7914.
    DOI Scopus33 WoS24
    2021 Griesser, C., Li, H., Wernig, E. M., Winkler, D., Shakibi Nia, N., Mairegger, T., . . . Kunze-Liebhäuser, J. (2021). True Nature of the Transition-Metal Carbide/Liquid Interface Determines Its Reactivity. ACS Catalysis, 11(8), 4920-4928.
    DOI Scopus23 WoS20 Europe PMC10
    2020 Cui, X., Ren, P., Ma, C., Zhao, J., Chen, R., Chen, S., . . . Deng, D. (2020). Robust Interface Ru Centers for High‐Performance Acidic Oxygen Evolution. Advanced Materials, 32(25), 1908126-1-1908126-7.
    DOI Scopus143 WoS110 Europe PMC13
    2020 Dong, J., Fu, Q., Li, H., Xiao, J., Yang, B., Zhang, B., . . . Bao, X. (2020). Reaction-Induced Strong Metal–Support Interactions between Metals and Inert Boron Nitride Nanosheets. Journal of the American Chemical Society, 142(40), 17167-17174.
    DOI Scopus160 WoS123 Europe PMC13
    2020 Li, H., & Reuter, K. (2020). Active-Site Computational Screening: Role of Structural and Compositional Diversity for the Electrochemical CO₂ Reduction at Mo Carbide Catalysts. ACS Catalysis, 10(20), 11814-11821.
    DOI Scopus18 WoS16
    2019 Li, R., Liu, Y., Li, H., Zhang, M., Lu, Y., Zhang, L., . . . Yan, K. (2019). One-Step Synthesis of NiMn-Layered Double Hydroxide Nanosheets Efficient for Water Oxidation. Small Methods, 3(1), 1800344-1-1800344-5.
    DOI Scopus68 WoS62
    2019 Li, H., Guo, C., Fu, Q., & Xiao, J. (2019). Toward Fundamentals of Confined Electrocatalysis in Nanoscale Reactors. The Journal of Physical Chemistry Letters, 10(3), 533-539.
    DOI Scopus18 WoS17 Europe PMC1
    2019 Wang, A., Zhang, M., Li, H., Wu, F., Yan, K., & Xiao, J. (2019). Combination of Theory and Experiment Achieving a Rational Design of Electrocatalysts for Hydrogen Evolution on the Hierarchically Mesoporous CoS<sub>2</sub> Microsphere. The Journal of Physical Chemistry C, 123(22), 13428-13433.
    DOI Scopus14 WoS13
    2019 Wang, S., Li, H., He, M., Cui, X., Hua, L., Li, H., . . . Deng, D. (2019). Room-temperature conversion of ethane and the mechanism understanding over single iron atoms confined in graphene. Journal of Energy Chemistry, 36, 47-50.
    DOI Scopus11 WoS8
    2019 Lin, L., Li, H., Yan, C., Li, H., Si, R., Li, M., . . . Bao, X. (2019). Synergistic Catalysis over Iron‐Nitrogen Sites Anchored with Cobalt Phthalocyanine for Efficient CO <sub>2</sub> Electroreduction. Advanced Materials, 31(41), 7 pages.
    DOI Scopus245 WoS213 Europe PMC21
    2019 Cheng, Y., Zhao, S., Li, H., He, S., Veder, J. -P., Johannessen, B., . . . Jiang, S. P. (2019). Unsaturated edge-anchored Ni single atoms on porous microwave exfoliated graphene oxide for electrochemical CO₂. Applied Catalysis B: Environmental, 243, 294-303.
    DOI Scopus245 WoS216
    2018 Wang, J., Cui, X., Li, H., Xiao, J., Yang, J., Mu, X., . . . Bao, X. (2018). Highly efficient catalytic scavenging of oxygen free radicals with graphene-encapsulated metal nanoshields. Nano Research, 11(5), 2821-2835.
    DOI Scopus35 WoS30
    2018 Cui, X., Li, H., Wang, Y., Hu, Y., Hua, L., Li, H., . . . Bao, X. (2018). Room-Temperature Methane Conversion by Graphene-Confined Single Iron Atoms. Chem, 4(8), 1902-1910.
    DOI Scopus347 WoS312
    2018 Jiang, X., Li, H., Xiao, J., Gao, D., Si, R., Yang, F., . . . Bao, X. (2018). Carbon dioxide electroreduction over imidazolate ligands coordinated with Zn(II) center in ZIFs. Nano Energy, 52, 345-350.
    DOI Scopus115 WoS94
    2018 Wang, A., Li, H., Xiao, J., Lu, Y., Zhang, M., Hu, K., & Yan, K. (2018). Integration of Theory and Experiment on Mesoporous Nickel Sulfide Microsphere for Hydrogen Evolution Reaction. ACS Sustainable Chemistry &amp; Engineering, 6(12), 15995-16000.
    DOI Scopus44 WoS40
    2018 Li, X., Lin, B., Li, H., Yu, Q., Ge, Y., Jin, X., . . . Xiao, J. (2018). Carbon doped hexagonal BN as a highly efficient metal-free base catalyst for Knoevenagel condensation reaction. Applied Catalysis B: Environmental, 239, 254-259.
    DOI Scopus99 WoS91
    2018 Yan, C., Li, H., Ye, Y., Wu, H., Cai, F., Si, R., . . . Bao, X. (2018). Coordinatively unsaturated nickel–nitrogen sites towards selective and high-rate CO<sub>2</sub>electroreduction. Energy &amp; Environmental Science, 11(5), 1204-1210.
    DOI Scopus593 WoS526
    2017 Deng, J., Li, H., Wang, S., Ding, D., Chen, M., Liu, C., . . . Bao, X. (2017). Multiscale structural and electronic control of molybdenum disulfide foam for highly efficient hydrogen production. Nature Communications, 8(1), 14430-1-14430-8.
    DOI Scopus474 WoS450 Europe PMC61
    2017 Li, H., Xiao, J., Fu, Q., & Bao, X. (2017). Confined catalysis under two-dimensional materials. Proceedings of the National Academy of Sciences, 114(23), 5930-5934.
    DOI Scopus203 WoS179 Europe PMC31
    2017 Liu, Q., Liu, Y., Li, H., Li, L., Deng, D., Yang, F., & Bao, X. (2017). Towards the atomic-scale characterization of isolated iron sites confined in a nitrogen-doped graphene matrix. Applied Surface Science, 410, 111-116.
    DOI Scopus20 WoS20
    2017 Ye, Y., Cai, F., Li, H., Wu, H., Wang, G., Li, Y., . . . Bao, X. (2017). Surface functionalization of ZIF-8 with ammonium ferric citrate toward high exposure of Fe-N active sites for efficient oxygen and carbon dioxide electroreduction. Nano Energy, 38, 281-289.
    DOI Scopus292 WoS262
    2017 Ye, Y., Li, H., Cai, F., Yan, C., Si, R., Miao, S., . . . Bao, X. (2017). Two-Dimensional Mesoporous Carbon Doped with Fe–N Active Sites for Efficient Oxygen Reduction. ACS Catalysis, 7(11), 7638-7646.
    DOI Scopus90 WoS82
    2017 Li, P., Li, H., Pan, X., Tie, K., Cui, T., Ding, M., & Bao, X. (2017). Catalytically Active Boron Nitride in Acetylene Hydrochlorination. ACS Catalysis, 7(12), 8572-8577.
    DOI Scopus57 WoS50
    2017 Xiao, J., Pan, X., Zhang, F., Li, H., & Bao, X. (2017). Size-dependence of carbon nanotube confinement in catalysis. Chemical Science, 8(1), 278-283.
    DOI Scopus55 WoS49 Europe PMC3
    2017 Gao, L., Wang, Y., Li, H., Li, Q., Ta, N., Zhuang, L., . . . Bao, X. (2017). A nickel nanocatalyst within a h-BN shell for enhanced hydrogen oxidation reactions. Chemical Science, 8(8), 5728-5734.
    DOI Scopus112 WoS99 Europe PMC9
    2016 Li, H. (2016). Selective conversion of syngas to light olefins. Science, 351(6277), 1065-1068.
    DOI Scopus1094 WoS928 Europe PMC110
    2016 Tu, Y., Li, H., Deng, D., Xiao, J., Cui, X., Ding, D., . . . Bao, X. (2016). Low charge overpotential of lithium-oxygen batteries with metallic Co encapsulated in single-layer graphene shell as the catalyst. Nano Energy, 30, 877-884.
    DOI Scopus66 WoS60
    2016 Wu, H., Li, H., Zhao, X., Liu, Q., Wang, J., Xiao, J., . . . Bao, X. (2016). Highly doped and exposed Cu(<scp>i</scp>)–N active sites within graphene towards efficient oxygen reduction for zinc–air batteries. Energy and Environmental Science, 9(12), 3736-3745.
    DOI Scopus365 WoS341
    2015 Zhang, Y., Weng, X., Li, H., Li, H., Wei, M., Xiao, J., . . . Bao, X. (2015). Hexagonal boron nitride cover on Pt(111): A new route to tune molecule-metal interaction and metal-catalyzed reactions. Nano Letters, 15(5), 3616-3623.
    DOI Scopus132 WoS125 Europe PMC32
    2015 Deng, D., Chen, X., Yu, L., Wu, X., Liu, Q., Liu, Y., . . . Bao, X. (2015). Chemistry: A single iron site confined in a graphene matrix for the catalytic oxidation of benzene at room temperature. Science Advances, 1(11), 9 pages.
    DOI Scopus698 WoS675 Europe PMC89
    2015 Yang, Y., Fu, Q., Li, H., Wei, M., Xiao, J., Wei, W., & Bao, X. (2015). Creating a Nanospace under an h-BN Cover for Adlayer Growth on Nickel(111). ACS Nano, 9(12), 11589-11598.
    DOI Scopus44 WoS43 Europe PMC8
    2015 Deng, J., Li, H., Xiao, J., Tu, Y., Deng, D., Yang, H., . . . Bao, X. (2015). Triggering the electrocatalytic hydrogen evolution activity of the inert two-dimensional MoS<inf>2</inf> surface via single-atom metal doping. Energy and Environmental Science, 8(5), 1594-1601.
    DOI Scopus1083 WoS980
    2012 Li, H., Duan, X., Ma, J., & Zheng, W. (2012). A controllable ionic liquid-assisted hydrothermal route to prepare CoCO3 crystals and their conversion to porous Co3O4. CRYSTAL RESEARCH AND TECHNOLOGY, 47(1), 25-30.
    DOI WoS10
    2011 Duan, X., Liu, X., Chen, Q., Li, H., Li, J., Hu, X., . . . Zheng, W. (2011). Ionic liquid-assisted synthesis of CdSe dendrites from nanospheres through oriented attachment. DALTON TRANSACTIONS, 40(9), 1924-1928.
    DOI WoS26 Europe PMC7
    2010 Kim, T., Li, H., Lian, J., Jin, H., Ma, J., Duan, X., . . . Zheng, W. (2010). Ionic liquid-assisted hydrothermal synthesis of γ-Al<sub>2</sub>O<sub>3</sub> hierarchical nanostructures. CRYSTAL RESEARCH AND TECHNOLOGY, 45(7), 767-770.
    DOI WoS8
    2010 Ma, J., Duan, X., Lian, J., Kim, T., Peng, P., Liu, X., . . . Zheng, W. (2010). Sb<sub>2</sub>S<sub>3</sub> with Various Nanostructures: Controllable Synthesis, Formation Mechanism, and Electrochemical Performance toward Lithium Storage. CHEMISTRY-A EUROPEAN JOURNAL, 16(44), 13210-13217.
    DOI WoS85 Europe PMC9
    2010 Lian, J., Ma, J., Duan, X., Kim, T., Li, H., & Zheng, W. (2010). One-step ionothermal synthesis of γ-Al<sub>2</sub>O<sub>3</sub> mesoporous nanoflakes at low temperature. CHEMICAL COMMUNICATIONS, 46(15), 2650-2652.
    DOI WoS77 Europe PMC19
  • Preprint

    Year Citation
    2024 Qiao, S., Li, H., Li, X., wang, P., zhang, Z., Davey, K., & Shi, J. (2024). Establishing C-C electro-coupling mechanism via big data analyses of reaction networks.

ARC DECRA Fellowship (2024-2026), DE240100661, Sole CI, Designing Multi-Metallic Compound Electrocatalysts for Chemicals Production, $439,237

ARC Discovery project (2023-2025), DP230102027, CI, Sustainable Production of C1/C2 Commodity-Chemicals under mbient Conditions via Efficient Electrocatalysis, $714,888

Alexander von Humboldt Fellowship (2018-2021), Sole CI, Transition Metal Carbides for Electrochemical CO2 Reduction, €117,000

  • Current Higher Degree by Research Supervision (University of Adelaide)

    Date Role Research Topic Program Degree Type Student Load Student Name
    2023 Co-Supervisor Development of high-performance perovskites for solid oxide cells Doctor of Philosophy Doctorate Full Time Mr Xu Han
    2023 Principal Supervisor Data-driven Machine-learning Assisted Design of Electrocatalysts for Green C2 Chemical Production Doctor of Philosophy Doctorate Full Time Mr Zhen Tan
    2022 Co-Supervisor Design Electrocatalyst Materials for Synthetic Fuel/Chemical Production by Molecular Modelling Doctor of Philosophy Doctorate Full Time Mr Yiran Jiao
  • Past Higher Degree by Research Supervision (University of Adelaide)

    Date Role Research Topic Program Degree Type Student Load Student Name
    2022 - 2024 Principal Supervisor Infrared Spectroscopy Data-driven Machine learning for Unveiling Thermolysis Pathways of Metal-Organic Frameworks Master of Philosophy Master Full Time Mr Yanzhang Zhao

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