Unlocking Switchable Reactivity of MBene via Asymmetric Surface Adsorption
Zisheng Zhang1,2, Frank Abild-Pedersen1
1SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States.
The Journal of Physical Chemistry Letters
|December 2, 2025
Summary
Dynamic catalysis using 2D metal borides (MBenes) overcomes Sabatier principle limitations. Ligand binding tunes MBenes for inverse activity volcanoes in reactions like nitrogen reduction (N2RR).
Area of Science:
- Materials Science
- Catalysis
- Surface Chemistry
Background:
- The Sabatier principle and activity volcano are key concepts in catalyst design.
- Static catalyst models limit advancements in catalysis.
- Dynamic catalysis offers a new paradigm for catalyst design.
Purpose of the Study:
- To introduce 2D metal borides (MBenes) as a model system for dynamic catalysis.
- To demonstrate how MBenes can overcome the limitations of the Sabatier principle.
- To explore the nitrogen reduction reaction (N2RR) using MBenes.
Main Methods:
- Utilizing B-rich MBenes with tunable surface reactivity.
- Altering reactivity by binding organic ligands to the side opposite the active site.
- Investigating structural distortions in metal and boron layers.
- Employing interpretable machine learning with geometric descriptors.
Main Results:
- Ligand binding induced structural distortions, changing reactivity by up to 0.8 eV.
- Demonstrated switching between under- and overbinding energetics.
- Achieved an inverse activity volcano, surpassing the Sabatier limit.
- Identified promising ligand-bound MBenes for various catalytic applications.
Conclusions:
- 2D MBenes are effective dynamic catalysts.
- Ligand-controlled dynamic catalysis enables surpassing traditional catalytic limits.
- Machine learning accelerates the discovery of novel catalytic materials.
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