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Electronic transitions and vibrational properties of bulk and monolayer g-C<sub>3</sub>N<sub>4</sub>, and a g-C<sub>3</sub>N<sub>4</sub>/MoS<sub>2</sub> heterostructure from a DFT study.

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Updated: Jun 12, 2025

A Simple, Low-cost, and Robust System to Measure the Volume of Hydrogen Evolved by Chemical Reactions with Aqueous Solutions

A Simple, Low-cost, and Robust System to Measure the Volume of Hydrogen Evolved by Chemical Reactions with Aqueous Solutions

Published on: August 17, 2016

Exploring h-BN as a hydrogen conductor and depository.

Ekaterina V Sukhanova¹, Anton M Manakhov², Andrey Kovalskii²

¹Emanuel Institute of Biochemical Physics RAS, 119334, 4 Kosigin St., Moscow, Russia. zipcool@bk.ru.

Physical Chemistry Chemical Physics : PCCP

|September 18, 2024

Summary

Hexagonal boron nitride (h-BN) shows promise for hydrogen storage. This study reveals atomic hydrogen penetrates h-BN sheets via sequential passivation, explaining long-term hydrogen bubble stability.

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Last Updated: Jun 12, 2025

A Simple, Low-cost, and Robust System to Measure the Volume of Hydrogen Evolved by Chemical Reactions with Aqueous Solutions

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Supercritical Nitrogen Processing for the Purification of Reactive Porous Materials

Supercritical Nitrogen Processing for the Purification of Reactive Porous Materials

Published on: May 15, 2015

Area of Science:

Materials Science
Surface Science
Computational Chemistry

Background:

Hexagonal boron nitride (h-BN) is explored for hydrogen storage due to its hydrogen accommodation capabilities.
Existing models do not fully explain the observed long-term stability of hydrogen bubbles in h-BN.
The mechanism of perpendicular hydrogen infiltration into h-BN layers remains unclear.

Purpose of the Study:

To investigate the factors influencing hydrogen permeation in h-BN structures.
To elucidate the mechanism of atomic hydrogen penetration through h-BN sheets.
To provide a theoretical basis for understanding hydrogen storage stability in h-BN.

Main Methods:

Density Functional Theory (DFT) calculations were employed.
The rPBE functional with DFT-D3(0) correction was utilized.
Simulations focused on the interaction of atomic hydrogen with h-BN sheets.

Main Results:

A novel mechanism for atomic hydrogen penetration through h-BN normal to the sheet was proposed.
Sequential hydrogen passivation was identified as the key process.
The findings offer insights into the stability of hydrogen storage in h-BN.

Conclusions:

Sequential hydrogen passivation provides a plausible explanation for atomic hydrogen infiltration into h-BN.
This mechanism contributes to understanding the long-term stability of hydrogen bubbles in h-BN.
The study advances the understanding of hydrogen-material interactions in 2D materials.