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Hydrogen Bonds

Hydrogen Bonds

A hydrogen bond is formed when a weakly positive hydrogen atom already bonded to one electronegative atom (for example, the oxygen in the water molecule) is attracted to another electronegative atom from another polar molecule, such as water (H2O), hydrogen fluoride (HF), or ammonia (NH3). The huge electronegativity difference between the H atom (2.1) and the atom to which it is bonded (4.0 for an F atom, 3.5 for an O atom, or 3.0 for an N atom), combined with the very small size of an H atom...

Molecular Orbital Theory II

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¹H NMR of Labile Protons: Deuterium (²H) Substitution

¹H NMR of Labile Protons: Deuterium (²H) Substitution

This lesson illustrates the role of deuterium substitution in simplifying the NMR spectrum of compounds comprising labile protons. One method employed is the use of deuterium. Amongst the three isotopes of hydrogen, deuterium (2H) has a nucleus composed of one proton and one neutron. When the D2O solvent is added to a pure dry ethanol solution, its labile proton is substituted with deuterium.

Radical Substitution: Hydrogenolysis of Alkyl Halides with Tributyltin Hydride

Radical Substitution: Hydrogenolysis of Alkyl Halides with Tributyltin Hydride

Radical substitution reactions can be used to remove functional groups from molecules. The hydrogenolysis of alkyl halides is one such reaction, where the weak Sn–H bond in tributyltin hydride reacts with alkyl halides to form alkanes. Here, the reagent Bu3SnH yields tributyltin halide as a byproduct.
The bonds formed in this reaction are stronger than the bonds broken, making it energetically favorable. The reaction follows a radical chain mechanism similar to radical halogenation...

Lewis Acids and Bases

Lewis Acids and Bases

This lesson delves into Lewis acids and bases in the context of the octet rule for electron-deficient compounds. Here, the concept is discussed, emphasizing the group 13 elements like boron or aluminium. Since group 13 elements possess three valence electrons, they form trivalent compounds with a sextet of electrons and a vacant orbital for the central atom. Consequently, these electron-deficient compounds accept electrons from other species to complete their octet in a chemical reaction. They...

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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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Published on: August 17, 2016

Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis

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Published on: March 29, 2016

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.