Research Interests
ElectrochemistryDr 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 |
|---|---|
| 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. Scopus12 WoS12 Europe PMC1 |
| 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. Scopus1 |
| 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. |
| 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. Scopus1 WoS1 |
| 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. Scopus33 WoS33 Europe PMC17 |
| 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. Scopus13 WoS14 |
| 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. Scopus28 WoS14 |
| 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. Scopus20 WoS19 |
| 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. Scopus39 WoS37 Europe PMC16 |
| 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. Scopus12 WoS14 |
| 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. |
| 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. Scopus2 WoS2 |
| 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. Scopus93 WoS92 |
| 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. Scopus144 WoS138 Europe PMC59 |
| 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‐I<sub>2</sub> Batteries. Angewandte Chemie, 135(39). |
| 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. Scopus207 WoS210 Europe PMC64 |
| 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. Scopus38 WoS38 |
| 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. Scopus115 WoS112 Europe PMC50 |
| 2022 | Ling, C., Cui, Y., Lu, S., Bai, X., & Wang, J. (2022). How computations accelerate electrocatalyst discovery. Chem, 8(6), 1575-1610. Scopus49 WoS47 |
| 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. Scopus24 WoS23 |
| 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. Scopus220 WoS221 Europe PMC102 |
| 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. Scopus61 WoS61 Europe PMC27 |
| 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. Scopus79 WoS82 |
| 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. Scopus25 WoS26 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. Scopus55 WoS48 Europe PMC10 |
| 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. Scopus23 WoS23 Europe PMC3 |
| 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. Scopus400 WoS402 Europe PMC135 |
| 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. Scopus56 WoS54 |
| 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. Scopus8 WoS9 |
| 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. Scopus179 WoS174 |
| 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. Scopus323 WoS325 Europe PMC94 |
| 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. Scopus116 WoS114 Europe PMC32 |
| 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. Scopus71 WoS65 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. Scopus159 WoS158 |
| 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. Scopus65 WoS62 Europe PMC15 |
| 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. Scopus13 WoS12 |
| 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. Scopus186 WoS186 Europe PMC56 |
| 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. Scopus75 WoS70 Europe PMC22 |
| 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. Scopus85 WoS81 |
| 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. Scopus13 WoS12 Europe PMC4 |
| 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. Scopus232 WoS226 Europe PMC60 |
| 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. Scopus381 WoS362 |
| 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. Scopus223 WoS239 Europe PMC52 |
| 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. Scopus216 WoS210 Europe PMC45 |
| 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. Scopus34 WoS41 Europe PMC9 |
| 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. Scopus33 WoS27 |
| 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. Scopus46 WoS46 Europe PMC6 |
| 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. Scopus137 WoS136 |
| 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. Scopus258 WoS255 |
| 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. Scopus85 WoS79 Europe PMC19 |
| 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. Scopus2 WoS2 |
| 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. Scopus29 WoS28 |
| 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. Scopus38 WoS37 |
| 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. Scopus27 WoS27 |
| 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. 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. Scopus71 WoS71 |
| 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. Scopus15 WoS14 |
| 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. Scopus7 WoS8 |
| 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. 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 |
|---|---|---|---|---|---|---|
| 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 | Ms Xinrui Xiao |
| 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 | Ms Xinrui Xiao |
| 2022 | Co-Supervisor | Theoretical Studies and Computational approaches to Electrochemical Nitrogen Reduction Reaction | Doctor of Philosophy | Doctorate | Full Time | Miss Lin Jiang |
| 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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