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Mo2N-Activated Metal Borohydride Nanocomposites for H2 Storage
Maxwell Tsipoaka1, Ali A Rownaghi2, Fateme Rezaei1
1Department of Chemical, Environmental and Materials Engineering, University of Miami, 1251 Memorial Drive, Coral Gables, Florida 33124, United States.
ACS Applied Materials & Interfaces
|April 8, 2025
Summary
This study enhances hydrogen storage by infiltrating lithium borohydride (LiBH4) into a Mo2N-doped defective boron nitride (Mo2N-DBN) host. The composite achieves a high reversible storage capacity of 10.80 wt % with improved kinetics.
Area of Science:
- Materials Science
- Chemical Engineering
- Energy Storage
Background:
- Metal hydrides are crucial for the hydrogen economy, offering compact onboard hydrogen storage.
- Practical use is limited by slow kinetics and side reactions during hydrogen sorption.
- Lithium borohydride (LiBH4) shows promise but requires improved performance.
Purpose of the Study:
- To enhance the thermodynamics and kinetics of hydrogen uptake and release in LiBH4.
- To develop a stable and efficient composite material for hydrogen storage.
- To investigate the role of a novel host material in improving LiBH4 performance.
Main Methods:
- Density Functional Theory (DFT) and Ab initio Molecular Dynamics (MD) simulations.
- Synthesis and characterization of LiBH4@Mo2N-DBN composite.
- Experimental measurement of hydrogen storage capacity and cycling stability.
- Kinetic analysis via dehydrogenation activation energy determination.
Main Results:
- LiBH4@Mo2N-DBN composite achieved a reversible hydrogen storage capacity of 10.80 wt % at 200 °C and 50 bar.
- This represents an 84% enhancement over pure LiBH4, with minimal capacity loss over five cycles.
- Fast dehydrogenation kinetics were observed with an activation energy of 77.44 ± 0.02 kJ/mol.
- DFT and MD simulations confirmed improved LiBH4 dispersion and interface stability with Mo2N sites.
Conclusions:
- The Mo2N-DBN host effectively disperses LiBH4, preventing aggregation and enhancing hydrogen sorption.
- The composite exhibits superior reversible hydrogen storage capacity and kinetics compared to pure LiBH4.
- The material demonstrates potential for practical applications in the hydrogen economy due to enhanced stability and performance.
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