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Updated: Jul 31, 2025
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Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
Published on: December 6, 2021
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Lithium and phosphorus-functionalized graphitic carbon nitride monolayer for efficient hydrogen storage: A DFT study
Deepak Kumar Gorai1, Tarun Kumar Kundu1
1Department of Metallurgical and Materials Engineering, Indian Institute of Technology Kharagpur, West Bengal, 721302, India.
Journal of Molecular Graphics & Modelling
|May 7, 2023
Summary
Lithium and phosphorous functionalization of graphitic carbon nitride (g-C3N4) enhances hydrogen storage. This modified material shows excellent reversible hydrogen loading and unloading at ambient conditions.
Area of Science:
- Materials Science
- Chemistry
- Nanotechnology
Background:
- Graphitic carbon nitride (g-C3N4) is a promising material for energy applications.
- Efficient hydrogen storage is crucial for a sustainable energy economy.
Purpose of the Study:
- To investigate the effects of lithium (Li) and phosphorous (P) functionalization on g-C3N4 for hydrogen storage.
- To evaluate the hydrogen storage capacity and reversibility of modified g-C3N4.
Main Methods:
- Density Functional Theory (DFT) calculations were employed.
- Analysis of electronic structure, orbital overlap, and Bader charge was performed.
Main Results:
- Li and P functionalization maintained the semiconductor nature of g-C3N4.
- Strong binding between Li and g-C3N4 was observed due to orbital overlap.
- Charge transfer from Li and P to g-C3N4 facilitated H2 adsorption via electrostatic interaction.
- A hydrogen storage capacity of 5.78 wt% was achieved.
- Favorable adsorption and desorption energies indicate reversible H2 storage.
Conclusions:
- Li and P functionalized g-C3N4 demonstrates significant potential for reversible hydrogen storage.
- The material is a viable candidate for ambient condition hydrogen storage applications.
