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Interdisciplinary Centre For Advanced Materials Simulation
Ruhr-Universität Bochum
MB 4-137
Universitätstr. 150
44801 Bochum
E-Mail: xiangyu.guo@rub.de
Competences
Design and discovery of functional 2D materials toward energy conversion and value added chemical production.
- X. Fu, X. Guo, P. Shi, T. Frauenheim, et al.
Control of CO2 electrocatalysis via modularly customizable graphdiyne. Journal of the American Chemical Society, 147, 42394–42405, (2025) - Q. Wang, X. Guo, Mo. Lin, K. Yang, et al.
Protonation and deprotonation of edges in graphene oxide and MXenes as a driving force for actuation in responsive 2D membranes. Nature Communications, 16, 8683, (2025) - 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