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Compact Quantum Dots for Single-molecule Imaging

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Exceptional Hydrogen Storage Performance of Ti-Decorated C₃B₂ Quantum Dot: A Comprehensive First-Principles Study.

Seyfeddine Rahali¹, Ridha Ben Said¹, Youghourta Belhocine²

¹Department of Chemistry, College of Science, Qassim University, Buraydah 51452, Saudi Arabia.

Molecules (Basel, Switzerland)

|March 28, 2026

Summary

This summary is machine-generated.

Titanium-decorated Carbon-Boron (C3B2) quantum dots offer a promising solution for lightweight hydrogen storage. These materials achieve high, reversible hydrogen uptake and release, meeting Department of Energy targets.

Keywords:

C3B2 quantum dot Ti decoration density functional theory hydrogen storage reversible capacity

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Area of Science:

Materials Science
Chemistry
Physics

Background:

Developing lightweight materials for efficient hydrogen storage is crucial for clean energy technologies.
Current materials often struggle with achieving both high capacity and reversibility.

Purpose of the Study:

To investigate pristine and titanium (Ti)-decorated C3B2 quantum dots for hydrogen storage.
To understand the hydrogen adsorption mechanisms and storage capacity of these materials.

Main Methods:

Density Functional Theory (DFT) calculations.
Coupled-cluster with singles and doubles and perturbative triples (DLPNO-CCSD(T)) computations.
Statistical thermodynamics analysis.

Main Results:

Ti decoration shifted hydrogen adsorption from strong chemisorption to a reversible Kubas-type mechanism (Eads = -0.39 eV).
Ti-C3B2 units can store up to 20 H2 molecules, with moderate desorption temperatures (322-366 K) and fast release kinetics.
Achieved a reversible capacity of 20.10 wt% under realistic conditions, exceeding Department of Energy targets.

Conclusions:

Ti-decorated C3B2 quantum dots represent a highly promising platform for next-generation solid-state hydrogen storage.
The design-tunable nature of these materials allows for optimization of hydrogen storage properties.