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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Strain-Driven Bimetallic-Interface Orbital Hybridization for Hydrogen Evolution Reaction.

Rui Xu^1,2, Jun Ren³, Xinyue Shen⁴

¹School of Chemistry and Chemical Engineering, Nantong University, Nantong 226019, P. R. China.

|June 13, 2022

Summary

Surface strain in single-atom catalysts (SACs) enhances catalytic activity by tuning electronic interactions. Applying strain to bimetallic SACs improves interfacial charge transfer and orbital coupling for better performance.

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Area of Science:

Materials Science
Catalysis
Surface Chemistry

Background:

Bimetallic-interface orbital hybridization is crucial for single-atom catalysts (SACs) activity.
The influence of surface strain on electronic coupling in SACs requires further investigation.

Purpose of the Study:

To investigate the effect of structural strain on bimetallic-hybridized SACs.
To elucidate the mechanisms of interfacial charge transfer and orbital interaction under strain.

Main Methods:

Computational modeling of bimetallic-hybridized SACs with varying structural strain.
Analysis of spin-resolved electronic structure and d-band center.
Calculation of Gibbs free energy to assess catalytic activity.

Main Results:

Asymmetric superexchange interaction between Fe and Ni sites in strained SACs enhances electronic coupling.
External strain modifies spin-resolved electronic structure, d-band center, and Gibbs free energy.
Strained bimetallic SACs exhibit significantly higher catalytic activity.

Conclusions:

Surface strain is a key factor in optimizing the catalytic performance of bimetallic SACs.
Strain engineering provides a novel approach to enhance interfacial charge transfer and orbital interactions in SACs.