Xiaowan Bai

Research Interests

Electrochemistry

Dr Xiaowan Bai

ARC Grant-Funded Research Fellow

School of Chemical Engineering

College of Engineering and Information Technology

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

Dr. Xiaowan Bai is an ARC DECRA fellow (DE24). Her current research focus on design and development of electrocatalysts and electrolytes for clean energy. In 2021, she obtained her PhD in the School of Physics at the Southeast University, followed by joining Professor Yan Jiao's research group for postdoctoral studies at The University of Adelaide. She has published over 56 papers (26 papers as the first/co-first authors) in journals such as Nat. Commun., J. Am. Soc. Chem., Angew. Chem. Int. Ed., Adv. Mater., Energy Environ. Sci., including 9 highly cited papers, with a total citation of >5,300 and an H-index of 35 at Google Scholar. https://scholar.google.com/citations?user=kANJQ3IAAAAJ&hl=en

Date Institution name Country Title
2017 - 2021 Southeast University China PhD

Year Citation
2026 Ren, W., Bai, X., Zheng, M., Jiao, Y., Zheng, Y., & Qiao, S. -Z. (2026). Potential of Zero Charge as a Kinetic Descriptor for CO₂ Electroreduction. Journal of the American Chemical Society, 148(19), 19827-19834.
DOI
2026 Liu, J., Bai, X., Anfar, Z., Petit, E., Moderne, M., Li, J., . . . Voiry, D. (2026). Hydrogen bond network disruption enables efficient direct reactive capture of CO2 from flue gas.. Nat Commun.
DOI
2025 Jiang, L., Zhi, X., Bai, X., & Jiao, Y. (2025). Atomic-Level Insights into Cation-Mediated Mechanism in Electrochemical Nitrogen Reduction. Journal of the American Chemical Society, 147(20), 16935-16947.
DOI Scopus32 WoS33 Europe PMC15
2025 Mao, X., Bai, X., Wu, G., Qin, Q., O’Mullane, A. P., Jiao, Y., & Du, A. (2025). Correction to “Electrochemical Reduction of N<sub>2</sub> to Ammonia Promoted by Hydrated Cation Ions: Mechanistic Insights from a Combined Computational and Experimental Study”. Journal of the American Chemical Society, 147(26), 23348.
DOI Scopus1 WoS1
2025 Bai, X., Jiang, L., & Jiao, Y. (2025). Atomic insights into how electrolyte concentration controls CO electroreduction to acetate.. Chemical Science, 16(37), 17461-17469.
DOI Scopus1 WoS1
2025 Wang, Y., Bai, X., Huang, J., Zhang, J., Li, W., Long, Y., . . . Xu, C. (2025). Metal–Oxygen Bonding-Induced Structural Transition Regulation in Co-THQ for High-Performance OER. ACS Catalysis, 15(20), 17040-17053.
DOI Scopus17 WoS17
2024 Bai, X., Chen, C., Zhao, X., Zhang, Y., Zheng, Y., & Jiao, Y. (2024). Accelerating the Reaction Kinetics of CO₂ Reduction to Multi-Carbon Products by Synergistic Effect between Cation and Aprotic Solvent on Copper Electrodes. Angewandte Chemie International Edition, 63(9), e202317512-1-e202317512-11.
DOI Scopus51 WoS50 Europe PMC22
2024 Bai, X., Chen, C., Zhao, X., Zhang, Y., Zheng, Y., & Jiao, Y. (2024). Accelerating the Reaction Kinetics of CO<sub>2</sub> Reduction to Multi‐Carbon Products by Synergistic Effect between Cation and Aprotic Solvent on Copper Electrodes. Angewandte Chemie, 136(9).
DOI
2024 Wang, Y., Jia, J., Zhao, X., Hu, W., Li, H., Bai, X., . . . Xu, C. (2024). Lowering the Coordination of Octahedra in Spinel Oxides by the Robust Fe-N Bonds for Enhancing Oxygen Evolution Reaction. ACS Catalysis, 14(4), 2313-2323.
DOI Scopus17 WoS18
2024 Jiang, L., Bai, X., Zhi, X., & Jiao, Y. (2024). New Mechanistic Insights into Electrokinetic Competition Between Nitrogen Reduction and Hydrogen Evolution Reactions. Advanced Energy Materials, 14(28), 2303809-1-2303809-11.
DOI Scopus47 WoS34
2024 Bai, X., He, M., Xu, Y., Xu, B., Lu, Q., Wang, J., & Ling, C. (2024). New Mechanistic Insights into CO<inf>2</inf>/CO Electroreduction to Acetate by Combining Computations and Experiments. ACS Catalysis, 14(5), 3171-3180.
DOI Scopus27 WoS28
2024 Mao, X., Bai, X., Wu, G., Qin, Q., O'Mullane, A. P., Jiao, Y., & Du, A. (2024). Electrochemical Reduction of N2 to Ammonia Promoted by Hydrated Cation Ions: Mechanistic Insights from a Combined Computational and Experimental Study. J Am Chem Soc, 146(27), 18743-18752.
DOI Scopus69 WoS72 Europe PMC21
2024 Wang, Y., Bai, X., Huang, J., Li, W., Zhang, J., Li, H., . . . Xu, C. (2024). Tetrahydroxybenzoquinone-Based Two-Dimensional Conductive Metal-Organic Framework via π-d Conjugation Modulation for Enhanced Oxygen Evolution Reaction. ACS Catalysis, 14(21), 16532-16542.
DOI Scopus22 WoS24
2024 Chen, C., Bai, X., Jiao, Y., Zheng, Y., & Qiao, S. -Z. (2024). Non-copper metals catalyzing deep CO₂ electroreduction to hydrocarbon. Journal of Materials Chemistry A, 12(46), 31925-31931.
DOI WoS1
2024 Jiang, L., Bai, X., Zhi, X., Davey, K., & Jiao, Y. (2024). Advancing electrochemical N₂ reduction: interfacial electrolyte effects and operando computational approaches. EES Catalysis, 3(1), 57-79.
DOI Scopus11 WoS11
2023 Wang, P., Bai, X., Jin, H., Gao, X., Davey, K., Zheng, Y., . . . Qiao, S. Z. (2023). Directed Urea-to-Nitrite Electrooxidation via Tuning Intermediate Adsorption on Co, Ge Co-Doped Ni Sites. Advanced Functional Materials, 33(25), 1-10.
DOI Scopus122 WoS124
2023 Hao, J., Yuan, L., Zhu, Y., Bai, X., Ye, C., Jiao, Y., & Qiao, S. (2023). Low-cost and Non-flammable Eutectic Electrolytes for Advanced Zn-I2 Batteries. Angewandte Chemie (International ed. in English), 62(39), 1-8.
DOI Scopus192 WoS187 Europe PMC71
2023 Hao, J., Yuan, L., Zhu, Y., Bai, X., Ye, C., Jiao, Y., & Qiao, S. (2023). Low‐cost and Non‐flammable Eutectic Electrolytes for Advanced Zn‐I₂ Batteries. Angewandte Chemie, 135(39), e202310284-1-e202310284-8.
DOI
2023 Gao, X., Bai, X., Wang, P., Jiao, Y., Davey, K., Zheng, Y., & Qiao, S. -Z. (2023). Boosting urea electrooxidation on oxyanion-engineered nickel sites via inhibited water oxidation. Nature Communications, 14(1), 5842-1-5842-10.
DOI Scopus297 WoS300 Europe PMC82
2023 Ouyang, Y., Shi, L., Bai, X., Ling, C., Li, Q., & Wang, J. (2023). Selectivity of Electrochemical CO<sub>2</sub> Reduction toward Ethanol and Ethylene: The Key Role of Surface-Active Hydrogen. ACS CATALYSIS, 13(23), 15448-15456.
DOI Scopus52 WoS51
2022 Fan, L., Bai, X., Xia, C., Zhang, X., Zhao, X., Xia, Y., . . . Wang, H. (2022). CO2/carbonate-mediated electrochemical water oxidation to hydrogen peroxide.. Nat Commun, 13(1), 9 pages.
DOI Scopus148 WoS145 Europe PMC54
2022 Ling, C., Cui, Y., Lu, S., Bai, X., & Wang, J. (2022). How computations accelerate electrocatalyst discovery. Chem, 8(6), 1575-1610.
DOI Scopus62 WoS61
2022 Bai, X., Shi, L., Li, Q., Ling, C., Ouyang, Y., Wang, S., & Wang, J. (2022). Synergistic Effect of Metal Doping and Tethered Ligand Promoted High-Selectivity Conversion of CO<inf>2</inf> to C<inf>2</inf> Oxygenates at Ultra-Low Potential. Energy and Environmental Materials, 5(3), 892-898.
DOI Scopus26 WoS24
2022 Bai, X., Zhao, X., Zhang, Y., Ling, C., Zhou, Y., Wang, J., & Liu, Y. (2022). Dynamic Stability of Copper Single-Atom Catalysts under Working Conditions. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 144(37), 17140-17148.
DOI Scopus278 WoS280 Europe PMC126
2021 Li, Z., Wang, Q., Bai, X., Wang, M., Yang, Z., Du, Y., . . . Yang, Y. (2021). Doping-modulated strain control of bifunctional electrocatalysis for rechargeable zinc-air batteries. Energy and Environmental Science, 14(9), 5035-5043.
DOI Scopus86 WoS88
2021 Wang, S., Bai, X., Li, Q., Ouyang, Y., Shi, L., & Wang, J. (2021). Selective visible-light driven highly efficient photocatalytic reduction of CO₂ to C₂H₅OH by two-dimensional Cu₂S monolayers. Nanoscale Horizons, 6(8), 661-668.
DOI Scopus28 WoS28 Europe PMC12
2021 Han, Q., Bai, X., Chen, J., Feng, S., Gao, W., Tu, W., . . . Zou, Z. (2021). Hollow InVO<inf>4</inf> Nanocuboid Assemblies toward Promoting Photocatalytic N<inf>2</inf> Conversion Performance. Advanced Materials, 33(39), e2006780.
DOI Scopus58 WoS51 Europe PMC14
2021 Fu, Z., Li, Q., Bai, X., Huang, Y., Shi, L., & Wang, J. (2021). Promoting the conversion of CO₂ to CH₄ via synergistic dual active sites. Nanoscale, 13(28), 12233-12241.
DOI Scopus26 WoS26 Europe PMC9
2021 Xia, Y., Zhao, X., Xia, C., Wu, Z. Y., Zhu, P., Kim, J. Y., . . . Wang, H. (2021). Highly active and selective oxygen reduction to H₂0₂ on boron-doped carbon for high production rates. Nature Communications, 12(1), 4225-1-4225-12.
DOI Scopus460 WoS462 Europe PMC165
2021 Dai, W., Bai, X., Zhu, Y. A., Zhang, Y., Lu, T., Pan, Y., & Wang, J. (2021). Surface reconstruction induced in situ phosphorus doping in nickel oxides for an enhanced oxygen evolution reaction. Journal of Materials Chemistry A, 9(10), 6432-6441.
DOI Scopus57 WoS57
2021 Niu, X., Sun, D., Shi, L., Bai, X., Li, Q., Li, X., & Wang, J. (2021). A new nitrogen fixation strategy: The direct formation of *N₂‾ excited state on metal-free photocatalyst. Journal of Materials Chemistry A, 9(10), 6214-6222.
DOI Scopus10 WoS11
2021 Wang, M., Wa, Q., Bai, X., He, Z., Samarakoon, W. S., Ma, Q., . . . Feng, Z. (2021). The Restructuring-Induced CoO<sub><i>x</i></sub> Catalyst for Electrochemical Water Splitting. JACS Au, 1(12), 2216-2223.
DOI Scopus70 WoS70 Europe PMC33
2020 Bai, X., Li, Q., Shi, L., Ling, C., & Wang, J. (2020). Edge promotion and basal plane activation of MoS₂ catalyst by isolated Co atoms for hydrodesulfurization and hydrodenitrogenation. Catalysis Today, 350, 56-63.
DOI Scopus14 WoS12
2020 Gao, W., Bai, X., Gao, Y., Liu, J., He, H., Yang, Y., . . . Zou, Z. (2020). Anchoring of black phosphorus quantum dots onto WO<inf>3</inf>nanowires to boost photocatalytic CO<inf>2</inf>conversion into solar fuels. Chemical Communications, 56(56), 7777-7780.
DOI Scopus74 WoS71 Europe PMC16
2020 Shi, Q., He, Y., Bai, X., Wang, M., Cullen, D. A., Lucero, M., . . . Wu, G. (2020). Methanol tolerance of atomically dispersed single metal site catalysts: Mechanistic understanding and high-performance direct methanol fuel cells. Energy and Environmental Science, 13(10), 3544-3555.
DOI Scopus191 WoS188
2020 Ouyang, Y., Shi, L., Bai, X., Li, Q., & Wang, J. (2020). Breaking scaling relations for efficient co<inf>2</inf> electrochemical reduction through dual-atom catalysts. Chemical Science, 11(7), 1807-1813.
DOI Scopus350 WoS353 Europe PMC113
2020 Bai, X., Li, Q., Shi, L., Niu, X., Ling, C., & Wang, J. (2020). Hybrid Cu⁰ and Cu×⁺ as Atomic Interfaces Promote High-Selectivity Conversion of CO₂ to C₂H₅OH at Low Potential. Small, 16(12), 1901981-1-1901981-8.
DOI Scopus125 WoS124 Europe PMC33
2020 Wang, S., Li, J., Li, Q., Bai, X., & Wang, J. (2020). Metal single-atom coordinated graphitic carbon nitride as an efficient catalyst for CO oxidation. Nanoscale, 12(1), 364-371.
DOI Scopus74 WoS69 Europe PMC22
2020 Niu, X., Bai, X., Zhou, Z., & Wang, J. (2020). Rational Design and Characterization of Direct Z-Scheme Photocatalyst for Overall Water Splitting from Excited State Dynamics Simulations. ACS Catalysis, 10(3), 1976-1983.
DOI Scopus171 WoS169
2020 Wang, S., Shi, L., Bai, X., Li, Q., Ling, C., & Wang, J. (2020). Highly efficient photo-/electrocatalytic reduction of nitrogen into ammonia by dual-metal sites. ACS Central Science, 6(10), 1762-1771.
DOI Scopus215 WoS216 Europe PMC73
2020 Li, Q., Ouyang, Y., Lu, S., Bai, X., Zhang, Y., Shi, L., . . . Wang, J. (2020). Perspective on theoretical methods and modeling relating to electro-catalysis processes. Chemical Communications, 56(69), 9937-9949.
DOI Scopus82 WoS79 Europe PMC24
2020 Tang, C., Shi, J., Bai, X., Hu, A., Xuan, N., Yue, Y., . . . Sun, Z. (2020). Co₂ reduction on copper's twin boundary. ACS Catalysis, 10(3), 2026-2032.
DOI Scopus90 WoS86
2019 Qian, J., Bai, X., Xi, S., Xiao, W., Gao, D., & Wang, J. (2019). Bifunctional Electrocatalytic Activity of Nitrogen-Doped NiO Nanosheets for Rechargeable Zinc-Air Batteries. ACS Applied Materials and Interfaces, 11(34), 30865-30871.
DOI Scopus49 WoS48 Europe PMC9
2019 Shi, L., Li, Q., Ling, C., Zhang, Y., Ouyang, Y., Bai, X., & Wang, J. (2019). Metal-free electrocatalyst for reducing nitrogen to ammonia using a Lewis acid pair. Journal of Materials Chemistry A, 7(9), 4865-4871.
DOI Scopus145 WoS144
2019 Li, Q., Shi, L., Wu, R., Lin, C., Bai, X., Ouyang, Y., . . . Wang, J. (2019). Unveiling chemical reactivity and oxidation of 1T-phased group VI disulfides. Physical Chemistry Chemical Physics, 21(31), 17010-17017.
DOI Scopus13 WoS13 Europe PMC6
2019 Han, Q., Bai, X., Man, Z., He, H., Li, L., Hu, J., . . . Zou, Z. (2019). Convincing Synthesis of Atomically Thin, Single-Crystalline InVO<inf>4</inf> Sheets toward Promoting Highly Selective and Efficient Solar Conversion of CO<inf>2</inf> into CO. Journal of the American Chemical Society, 141(10), 4209-4213.
DOI Scopus241 WoS237 Europe PMC69
2019 Ling, C., Ouyang, Y., Li, Q., Bai, X., Mao, X., Du, A., & Wang, J. (2019). A General Two-Step Strategy–Based High-Throughput Screening of Single Atom Catalysts for Nitrogen Fixation. Small Methods, 3(9), 1800376-1-1800376-8.
DOI Scopus403 WoS384
2019 Zhang, J., Bai, X., Wang, T., Xiao, W., Xi, P., Wang, J., . . . Wang, J. (2019). Bimetallic Nickel Cobalt Sulfide as Efficient Electrocatalyst for Zn–Air Battery and Water Splitting. Nano-Micro Letters, 11(1), 2-1-2-13.
DOI Scopus235 WoS257 Europe PMC59
2019 Ling, C., Zhang, Y., Li, Q., Bai, X., Shi, L., & Wang, J. (2019). New Mechanism for N<inf>2</inf> Reduction: The Essential Role of Surface Hydrogenation. Journal of the American Chemical Society, 141(45), 18264-18270.
DOI Scopus235 WoS228 Europe PMC47
2019 Niu, X., Yi, Y., Bai, X., Zhang, J., Zhou, Z., Chu, L., . . . Li, X. (2019). Photocatalytic performance of few-layer graphitic C₃N₄: enhanced by interlayer coupling. Nanoscale, 11(9), 3780-3785.
DOI Scopus34 WoS41 Europe PMC11
2019 Li, Q., Bai, X., Ling, C., Zhou, Q., Yuan, S., Chen, Q., & Wang, J. (2019). Forming Atom–Vacancy Interface on the MoS<inf>2</inf> Catalyst for Efficient Hydrodeoxygenation Reactions. Small Methods, 3(9), 1800315.
DOI Scopus34 WoS28
2018 Ling, C., Bai, X., Ouyang, Y., Du, A., & Wang, J. (2018). Single Molybdenum Atom Anchored on N-Doped Carbon as a Promising Electrocatalyst for Nitrogen Reduction into Ammonia at Ambient Conditions. Journal of Physical Chemistry C, 122(29), 16842-16847.
DOI Scopus264 WoS259
2018 Bai, X., Ling, C., Shi, L., Ouyang, Y., Li, Q., & Wang, J. (2018). Insight into the catalytic activity of MXenes for hydrogen evolution reaction. Science Bulletin, 63(21), 1397-1403.
DOI Scopus92 WoS87 Europe PMC21
2017 Sun, X., Li, K., Yin, C., Wang, Y., He, F., Bai, X., . . . Wu, Z. (2017). The oxygen reduction reaction mechanism on Sn doped graphene as an electrocatalyst in fuel cells: A DFT study. RSC Advances, 7(2), 729-734.
DOI Scopus30 WoS30
2017 Tang, H., Bai, X., Zhao, E., & Wu, Z. (2017). Theoretical insights on the reaction pathways of the oxygen reduction reaction on yttrium doped graphene as a catalyst in fuel cells. Synthetic Metals, 232, 131-137.
DOI Scopus2 WoS2
2017 Bai, X., Zhao, E., Wang, W., Wang, Y., Li, K., Lin, L., . . . Wu, Z. (2017). A direct four-electron process on Fe-N₃ doped graphene for the oxygen reduction reaction: A theoretical perspective. RSC Advances, 7(38), 23812-23819.
DOI Scopus39 WoS38
2016 Ying, C., Bai, X., Du, Y., Zhao, E., Lin, L., & Hou, Q. (2016). Structural optimization and physical properties of TcB 3 and MoB 3 at high-pressure: First-principles. International Journal of Modern Physics B, 30(20), 1650131-1-1650131-16.
DOI Scopus7 WoS8
2016 Bai, X., Zhao, E., Li, K., Wang, Y., Jiao, M., He, F., . . . Wu, Z. (2016). Theoretical Investigation on the Reaction Pathways of the Oxygen Reduction Reaction on Graphene Codoped with Manganese and Phosphorus as a Potential Nonprecious Metal Catalyst. ChemCatChem, 8(21), 3353-3360.
DOI Scopus15 WoS14
2016 Bai, X., Zhao, E., Li, K., Wang, Y., Jiao, M., He, F., . . . Wu, Z. (2016). Theoretical investigation on the reaction pathways for oxygen reduction reaction on silicon doped graphene as potential metal-free catalyst. Journal of the Electrochemical Society, 163(14), F1496-F1502.
DOI Scopus28 WoS29
2016 Sun, X., Li, K., Yin, C., Wang, Y., Jiao, M., He, F., . . . Wu, Z. (2016). Dual-site oxygen reduction reaction mechanism on CoN<inf>4</inf> and CoN<inf>2</inf> embedded graphene: Theoretical insights. Carbon, 108, 541-550.
DOI Scopus94 WoS94
2016 Bai, X., Zhao, E., Li, K., Wang, Y., Jiao, M., He, F., . . . Wu, Z. (2016). Theoretical insights on the reaction pathways for oxygen reduction reaction on phosphorus doped graphene. Carbon, 105, 214-223.
DOI Scopus72 WoS73
2015 Zhang, X., Bai, X., Zhao, E., Wu, Z., Fu, L., & Hou, Q. (2015). First-principles calculation of structural, thermodynamic and mechanical properties of 5d transitional metal triborides TMB3 (TM=Hf-Au). Computational Condensed Matter, 3, 53-60.
DOI Scopus9 WoS10

ARC DECRA Fellowship (2024-2026), DE240100846, CI, Probing Electrochemical Interface in CO2 reduction by Operando Computation, $350,237

Date Role Research Topic Program Degree Type Student Load Student Name
2026 Principal Supervisor Multiscale Simulation and Interface Engineering of Cu-based Catalysts for Efficient Electrocatalytic CO2 Reduction to C2 Products Doctor of Philosophy Doctorate Full Time Miss Kexin Guan
2025 Co-Supervisor Development of high-performance perovskites for solid oxide cells Doctor of Philosophy Doctorate Full Time Mr Xu Han
2025 Co-Supervisor Ab Initio Molecular Dynamics for Simulating Local Environments for CO2 Reduction to Methanol Master of Philosophy Master Full Time Mx Xinrui Xiao
2022 Co-Supervisor Theoretical Studies and Computational approaches to Electrochemical Nitrogen Reduction Reaction Doctor of Philosophy Doctorate Full Time Miss Lin Jiang

Date Role Research Topic Program Degree Type Student Load Student Name
2022 - 2024 Co-Supervisor Insights for Electrocatalytic Coupling of Small Molecules by Density Functional Theory (DFT) Simulation Doctor of Philosophy Doctorate Full Time Dr Ling Chen

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