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 as Principal Supervisor - 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. Scopus2 WoS2 |
| 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, 17(1), 14 pages. |
| 2026 | Wang, P., Bai, X., Zhu, Z. S., Gao, X., Zheng, Y., & Qiao, S. Z. (2026). Chlorine-mediated electrosynthesis of hydrazine from urea. Nature Synthesis, 11 pages. Scopus1 WoS1 |
| 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. Scopus40 WoS41 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. 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. Scopus3 WoS3 |
| 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. Scopus19 WoS21 |
| 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. Scopus59 WoS58 Europe PMC26 |
| 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, 136(9), e202317512-1-e202317512-11. |
| 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. Scopus20 WoS20 |
| 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. Scopus57 WoS53 |
| 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. Scopus30 WoS30 |
| 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. Scopus80 WoS84 Europe PMC33 |
| 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. Scopus28 WoS27 |
| 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. Scopus1 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. Scopus15 WoS15 |
| 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. Scopus133 WoS133 |
| 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. Scopus212 WoS209 Europe PMC77 |
| 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. |
| 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. Scopus321 WoS321 Europe PMC87 |
| 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. Scopus53 WoS52 |
| 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. Scopus161 WoS156 Europe PMC64 |
| 2022 | Ling, C., Cui, Y., Lu, S., Bai, X., & Wang, J. (2022). How computations accelerate electrocatalyst discovery. Chem, 8(6), 1575-1610. Scopus63 WoS60 |
| 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. 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. Scopus321 WoS316 Europe PMC135 |
| 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. Scopus89 WoS90 |
| 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. Scopus29 WoS29 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. Scopus59 WoS52 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. Scopus26 WoS26 Europe PMC10 |
| 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. Scopus489 WoS482 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. Scopus59 WoS59 |
| 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. 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. Scopus77 WoS75 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. 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. Scopus76 WoS73 Europe PMC22 |
| 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. Scopus199 WoS195 |
| 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. Scopus367 WoS363 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. Scopus129 WoS130 Europe PMC38 |
| 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. Scopus75 WoS69 Europe PMC24 |
| 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. Scopus175 WoS173 |
| 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. Scopus219 WoS217 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. Scopus83 WoS79 Europe PMC30 |
| 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. Scopus96 WoS91 |
| 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. 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. Scopus148 WoS147 |
| 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. Scopus14 WoS14 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. Scopus244 WoS238 Europe PMC71 |
| 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. Scopus408 WoS385 |
| 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. Scopus241 WoS263 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. Scopus245 WoS233 Europe PMC55 |
| 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. Scopus35 WoS42 Europe PMC12 |
| 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. Scopus36 WoS30 |
| 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. Scopus266 WoS258 |
| 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. Scopus96 WoS91 Europe PMC23 |
| 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. Scopus32 WoS32 |
| 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 | 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. Scopus41 WoS40 |
| 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 |
| 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. Scopus16 WoS15 |
| 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. Scopus29 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. Scopus96 WoS96 |
| 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. 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. 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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