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Updated: May 21, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Hydrogen Binding Energy Is Insufficient for Describing Hydrogen Evolution on Single-Atom Catalysts.

Songbo Ye1,2, Fangzhou Liu3, Fangxin She3

  • 1Advanced Institute for Materials Research (WPI-AIMR), Tohoku University, Sendai, 980-8577, Japan.

Angewandte Chemie (International Ed. in English)
|March 20, 2025
PubMed
Summary

The study revises descriptors for single-atom catalysts (SACs) in the hydrogen evolution reaction (HER). It establishes combined hydrogen and hydroxyl binding energies as key factors for designing efficient HER catalysts.

Keywords:
HO* poisoningHydrogen evolution reactionMicrokinetic modelingReaction descriptorSingle‐atom catalysts

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