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Updated: Jul 12, 2026
10:52
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Modulating the interfacial solvation structure to promote hydroxyl migration for alkaline hydrogen oxidation.
Chenggong Niu1, Yulin Zhao2,3, Yuchen Lei2
1Guangxi Key Laboratory of Low Carbon Energy Materials, School of Chemistry and Pharmaceutical Sciences, Guangxi Normal University, Guilin, China.
Nature Communications
|July 10, 2026
Summary
Precise control of phosphorus coordination in iridium catalysts boosts alkaline hydrogen oxidation reaction (HOR) performance. This strategy dynamically reconstructs interfacial water networks, enhancing fuel cell efficiency.
Area of Science:
- Electrochemistry
- Materials Science
- Catalysis
Background:
- Alkaline hydrogen oxidation reaction (HOR) kinetics depend on electrode-electrolyte interfacial water and hydrogen-bond (H-bond) networks.
- The dynamic regulatory mechanisms governing these interactions are not fully understood.
Purpose of the Study:
- To investigate how modulating the phosphorus coordination environment of iridium-based catalysts impacts alkaline HOR performance.
- To elucidate the mechanism by which catalyst structure influences interfacial water and H-bond networks.
Main Methods:
- Synthesis of Ir-based catalysts with tunable P-coordination numbers on nitrogen-doped carbon (NC): IrP2-Ir2P@NC, IrP2@NC, and Ir@NC.
- Electrocatalytic performance testing for alkaline HOR.
- Ab initio molecular dynamics simulations to analyze interfacial water structure and H-bond networks.
Main Results:
- Optimal Ir-P coordination (5.1 ± 0.7) induced controlled partial dissolution of Ir cations.
- This dissolution reconstructed the interfacial H-bond network by enriching gap-H2O and strengthening connectivity.
- The optimized IrP2-Ir2P@NC catalyst achieved a mass activity of 1.72 mA μg-1 and an alkaline exchange membrane fuel cell (AEMFC) peak power density of 1.59 W cm-2.
Conclusions:
- Catalyst cation dissolution can dynamically template interfacial H-bond networks for enhanced HOR performance.
- Modulating P coordination in Ir catalysts offers a novel strategy for improving alkaline HOR and AEMFCs.
- The study clarifies the previously unresolved mechanism linking interfacial water structure to catalytic activity.
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