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Home » Institute » Departments & Research Groups » Artificial Intelligence for Integrated Material Science » Intelligent Materials and Computational Catalysis » IMCC Publications

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  • J. Hu, W. Ruan, Q. Bai et al. Axial coordination of iron single-atom catalysts on defective graphene for electrocatalytic conversion of Nitric Oxide to Hydroxylamine: a theoretical investigation. Langmuir, 41, 33829–33837, (2025)
  • X. Fu, X. Guo, P. Shi et al. Control of CO2 electrocatalysis via modularly customizable graphdiyne. Journal of the American Chemical Society, 147, 42394–42405, (2025)
  • K. Xie, Ye. Shen, L. Lin 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)
  • Q. Wang, X. Guo, Mo. Lin 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)
  • W. Wang, X. Guo, Y. Wang et al. Transformation of CO2 to C2+ alcohols by tailoring the oxygen bonding via Fe-based tandem catalyst. Nature Communications, 16, 7265, (2025)
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