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Updated: Sep 14, 2025
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
MRI-Visualized Aqueous Microenvironment Engineering in 3D Hierarchical FePt Catalysts with Macroporous Architecture
Ruili Wang1, Mengmeng Li2, Xuefei Sun3,4
1Department of Materials Science and Engineering, School of Physical Science and Engineering, Beijing Jiaotong University, Beijing 100044, China.
None:
Electrolytic water splitting is a promising strategy for sustainable hydrogen production, yet the alkaline hydrogen evolution reaction (HER) faces kinetic bottlenecks: high water dissociation energy and weak water adsorption. Herein, we first designed a model micrometer-scale 3D hierarchical FePt catalyst (FePt@3D) system with architecturally tailored supports to amplify interfacial water-catalyst interactions while matching the spatial resolution of magnetic resonance imaging (MRI). Spatiotemporally resolved T2-weighted imaging (T2-WI) revealed that FePt@MP-3D performed water enrichment by 28% through capillary forces and increased tortuosity, corresponding to a low overpotential of 13.8 mV at 10 mA cm-2, surpassing commercial Pt/C (η10 = 14.4 mV). This work establishes MRI as a transformative tool to map spatiotemporal distribution of water molecules at catalytic interfaces, bridging macroscopic water distribution with nanoscale catalytic activity. It is clearly shown that MRI provides a powerful tool for probing the other electrocatalytic reactions (e.g., CO2RR, ORR), where water/ion transfer governs performance.
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