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• K. Xie, Ye. Shen, L. Lin, X. Guo, et al.
  Machine learning-enhanced design of 2D TM3(HXBHYB)@MOF-based single-atom catalysts for efficient oxygen electrocatalysis. The Journal of Physical Chemistry Letters, 16, 9682, (2025)
• W. Wang, X. Guo, Y. Wang, S. Lin, et al.
  Transformation of CO₂ to C₂₊ alcohols by tailoring the oxygen bonding via Fe-based tandem catalyst. Nature Communications, 16, 7265, (2025)
• K. Xie, D. Wang, L. Lin, P. Wang, et al.
  Ligand regulated the coordination environment of cobalt-group-MOF for efficient electrocatalytic oxygen reduction/evolution catalysis. The Journal of Physical Chemistry Letters, 16, 4164, (2025)
• K. Wang, X. Guo, C. Han, L. Liu, et al.
  Creation of piezoelectricity in quadruple perovskite oxides by harnessing cation defects and their application in piezo-photocatalysis. ACS Nano, 19, 3818, (2025)
• L. Zhang, X. Guo, S. Zhang, T. Frauenheim, S. Huang
  Hybrid double atom catalysts for hydrogen evolution reaction: a sweet marriage of metal and nonmetal. Advanced Energy Materials, 14, 2302754, (2024)
• X. Guo, S. Zhang, L. Kou, C. Yam, et al.
  Data-driven pursuit of electrochemically stable 2D materials with basal plane activity toward oxygen electrocatalysis. Energy & Environmental Science, 16, 5003–5018, (2023)

Professional Experience

1. Constructor University Bremen, School of Science, Humboldt Research Fellow & Adjunct Researcher, 2023/06 – 2025/07, Advisor: Prof. Thomas Frauenheim

2. National University of Singapore, Institute for Functional Intelligent Materials, Research Fellow, 2022/05 – 2023/05, Advisor: Prof. Konstantin Sergeevich Novoselov (Nobel laureate in Physics, 2010)

3. Beijing Computational Science Research Center (CSRC, China), Invited Researcher, 2021/09 – 2022/05, Advisor: Prof. Thomas Frauenheim, and Prof. Chi-Yung Yam

Education

2021. PhD, Theoretical Catalysis, Beijing University of Chemical Technology