Xiaowan Bai

Xiaowan Bai

School of Chemical Engineering

Faculty of Sciences, Engineering and Technology

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

  • 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.
    DOI
    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 Scopus17 Europe PMC6
    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 Scopus2
    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
    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 Scopus1
    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 Scopus23 Europe PMC8
    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 Scopus11
    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 Scopus13
    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 Scopus12
    2024 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.
    DOI Scopus2 Europe PMC1
    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 Scopus78 WoS3
    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 Scopus107 Europe PMC35
    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).
    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 Scopus158 Europe PMC47
    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 Scopus24
    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 Scopus89 WoS20 Europe PMC30
    2022 Ling, C., Cui, Y., Lu, S., Bai, X., & Wang, J. (2022). How computations accelerate electrocatalyst discovery. Chem, 8(6), 1575-1610.
    DOI Scopus42 WoS11
    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 Scopus21 WoS11
    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 Scopus175 WoS36 Europe PMC56
    2022 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.
    DOI Europe PMC3
    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 Scopus54 WoS21 Europe PMC13
    2021 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.
    DOI Scopus71 WoS24
    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 Scopus21 WoS9 Europe PMC5
    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 Scopus50 WoS23 Europe PMC7
    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 Scopus22 WoS11
    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 Scopus347 WoS149 Europe PMC90
    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 Scopus52 WoS29
    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 Scopus7 WoS5
    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 Scopus162 WoS110
    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 Scopus296 WoS163 Europe PMC58
    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 Scopus109 WoS74 Europe PMC10
    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 Scopus65 WoS49 Europe PMC11
    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 Scopus147 WoS108
    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 Scopus60 WoS47 Europe PMC4
    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 Scopus11 WoS4
    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 Scopus173 WoS107 Europe PMC36
    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 Scopus68 WoS38 Europe PMC13
    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 Scopus77 WoS47
    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 Scopus12 WoS8 Europe PMC1
    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 Scopus214 WoS170 Europe PMC19
    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 Scopus361 WoS253
    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 Scopus210 WoS177 Europe PMC28
    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 Scopus206 WoS142 Europe PMC17
    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 Scopus32 WoS29 Europe PMC4
    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 Scopus30 WoS19
    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 Scopus46 WoS38 Europe PMC4
    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 Scopus132 WoS104
    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 Scopus247 WoS205
    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 Scopus81 WoS47 Europe PMC7
    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 Scopus1 WoS1
    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 Scopus27 WoS22
    2017 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.
    DOI Scopus138 Europe PMC72
    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 Scopus38 WoS29
    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 Scopus26 WoS22
    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 Scopus92 WoS82
    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 Scopus65 WoS56
    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 Scopus13 WoS11
    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 WoS6
    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 Scopus8 WoS7
    2015 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.
    DOI Europe PMC68
    2000 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.
    DOI
    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.
    DOI
    - 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.
    DOI

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

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