
Xiaowan Bai
School of Chemical Engineering
Faculty of Sciences, Engineering and Technology
Eligible to supervise Masters and PhD - email supervisor to discuss availability.
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Education
Date Institution name Country Title 2017 - 2021 Southeast University China PhD -
Research Interests
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Journals
Year Citation 2025 Jiang, L., Zhi, X., Bai, X., & Jiao, Y. (2025). Atomic-Level Insights into Cation-Mediated Mechanism in Electrochemical Nitrogen Reduction.. J Am Chem Soc, 147(20), 16935-16947.
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.
Scopus17 Europe PMC62024 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.
Scopus22024 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.
Scopus12024 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.
Scopus23 Europe PMC82024 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.
Scopus112024 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.
Scopus132024 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.
Scopus122024 Howden, N., Branch, K., Douglas, P., Gray, M., Budoff, M., Dewey, M., . . . Figtree, G. A. (2024). Computed tomographic angiography measures of coronary plaque in clinical trials: opportunities and considerations to accelerate drug translation. Frontiers in Cardiovascular Medicine, 11, 15 pages.
Scopus2 Europe PMC12023 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.
Scopus78 WoS32023 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.
Scopus107 Europe PMC352023 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.
Scopus158 Europe PMC472023 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.
Scopus242022 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.
Scopus89 WoS20 Europe PMC302022 Ling, C., Cui, Y., Lu, S., Bai, X., & Wang, J. (2022). How computations accelerate electrocatalyst discovery. Chem, 8(6), 1575-1610.
Scopus42 WoS112022 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.
Scopus21 WoS112022 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.
Scopus175 WoS36 Europe PMC562022 Irfan, O., Black, R. E., Lassi, Z. S., & Bhutta, Z. A. (2022). Zinc Supplementation and the Prevention and Treatment of Sepsis in Young Infants: A Systematic Review and Meta-Analysis.. Neonatology, 119(2), 164-175.
Europe PMC32021 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.
Scopus54 WoS21 Europe PMC132021 Prince, C. (2021). Native Animal. Westerly, 61(2), 17-21. 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.
Scopus71 WoS242021 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.
Scopus21 WoS9 Europe PMC52021 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.
Scopus50 WoS23 Europe PMC72021 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.
Scopus22 WoS112021 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.
Scopus347 WoS149 Europe PMC902021 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.
Scopus52 WoS292021 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.
Scopus7 WoS52020 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.
Scopus162 WoS1102020 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.
Scopus296 WoS163 Europe PMC582020 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.
Scopus109 WoS74 Europe PMC102020 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.
Scopus65 WoS49 Europe PMC112020 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.
Scopus147 WoS1082020 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.
Scopus60 WoS47 Europe PMC42020 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.
Scopus11 WoS42020 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.
Scopus173 WoS107 Europe PMC362020 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.
Scopus68 WoS38 Europe PMC132020 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.
Scopus77 WoS472019 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.
Scopus12 WoS8 Europe PMC12019 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.
Scopus214 WoS170 Europe PMC192019 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.
Scopus361 WoS2532019 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.
Scopus210 WoS177 Europe PMC282019 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.
Scopus206 WoS142 Europe PMC172019 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.
Scopus32 WoS29 Europe PMC42019 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.
Scopus30 WoS192019 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 WoS38 Europe PMC42019 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.
Scopus132 WoS1042018 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.
Scopus247 WoS2052018 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.
Scopus81 WoS47 Europe PMC72017 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.
Scopus1 WoS12017 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.
Scopus27 WoS222017 Ang, C. W., Jarrad, A. M., Cooper, M. A., & Blaskovich, M. A. T. (2017). Nitroimidazoles: Molecular Fireworks That Combat a Broad Spectrum of Infectious Diseases. Journal of Medicinal Chemistry, 60(18), 7636-7657.
Scopus138 Europe PMC722017 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 WoS292016 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.
Scopus26 WoS222016 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.
Scopus92 WoS822016 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.
Scopus65 WoS562016 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.
Scopus13 WoS112016 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 WoS62015 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.
Scopus8 WoS72015 Ramirez-Correa, G. A., Ma, J., Slawson, C., Zeidan, Q., Lugo-Fagundo, N. S., Xu, M., . . . Murphy, A. M. (2015). Removal of Abnormal Myofilament <i>O</i>-GlcNAcylation Restores Ca<SUP>2+</SUP> Sensitivity in Diabetic Cardiac Muscle. DIABETES, 64(10), 3573-3587.
Europe PMC682000 Knight, J. G., Doherty, S., Harriman, A., Robins, E. G., Betham, M., Eastham, G. R., . . . Clegg, W. (2000). Remarkable differences in catalyst activity and selectivity for the production of methyl propanoate versus CO-ethylene copolymer by a series of palladium complexes of related C<sub>4</sub>-bridged diphosphines. ORGANOMETALLICS, 19(24), 4957-4967.
1995 POLLOCK, J. D., WILLIAMS, D. A., GIFFORD, M. A. C., LI, L. L., DU, X. X., FISHERMAN, J., . . . DINAUER, M. C. (1995). MOUSE MODEL OF X-LINKED CHRONIC GRANULOMATOUS-DISEASE, AN INHERITED DEFECT IN PHAGOCYTE SUPEROXIDE PRODUCTION. NATURE GENETICS, 9(2), 202-209.
- Priadi, R., Yunus, D., Yonanda, B., & Margiono, R. (n.d.). Analysis of Tsunami Inundation due in Pangandaran Tsunami Earthquake in South Java Area Based on Finite Faults Solutions Model. Jurnal Penelitian Fisika dan Aplikasinya (JPFA), 10(2), 114.
ARC DECRA Fellowship (2024-2026), DE240100846, CI, Probing Electrochemical Interface in CO2 reduction by Operando Computation, $350,237
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Current Higher Degree by Research Supervision (University of Adelaide)
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 2022 Co-Supervisor Theoretical Studies and Computational approaches to Electrochemical Nitrogen Reduction Reaction Doctor of Philosophy Doctorate Full Time Miss Lin Jiang -
Past Higher Degree by Research Supervision (University of Adelaide)
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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