Reversible hydrogen storage for NLi4-Decorated honeycomb borophene oxide

Abstract

The boron-based two-dimensional (2D)materials decorated with functional groups NLi4 has been numerically investigated for hydrogen storage via first principles calculations method. Strain-energy analysis and molecular dynamics simulations shows the pristine planar honeycomb B2O has strong mechanical and thermal stability. Crystal Orbital Hamiltonian Population analysis confirmed that there exist stronger B–B/B–O covalent bonds within B2O monolayer. In functional material, a loca lelectric field around each lithium atom can be formed and the overallelectronic structure is favorably changed for gas adsorptions. Both electrostatic forces and the van der Waals interaction are the dominant hydrogen-attached mechanisms of lithium cation. An anchored functional groupNLi4 can adsorb at most 11 hydrogen molecules, and the average adsorption energy per hydrogen molecules is around −0.20 eV, indicating high hydrogen storage capacity and reversible applicability. The highest hydrogen storage capacity can reach to 9.1 wt%. The study shows the investigated material is a good candidate for hydrogen storage.

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Summary for Non-Scientists

The study investigates a boron-based two-dimensional (2D) material, which has been modified by adding a functional group called NLi4 to see if it can store hydrogen effectively. They used computer simulations to test this. Here’s what they found:

The basic material, called B2O, is like a flat honeycomb made of boron and oxygen. It’s very stable, both mechanically and thermally, meaning it can handle stress and heat well.
The bonds between the boron atoms, and between boron and oxygen, are very strong.
When NLi4 groups are added, they create a local electric field around the lithium atoms, which changes the material’s electronic structure in a way that makes it better at grabbing onto gases like hydrogen.
The main ways that hydrogen sticks to the lithium in the NLi4 groups are through electrostatic forces (the attraction between charged particles) and van der Waals interactions (a type of weak attraction between molecules).
Each NLi4 group can hold onto up to 11 hydrogen molecules, with an average energy of about −0.20 electronvolts (eV) per molecule. This is a good sign because it means the hydrogen can be stored and then released when needed.
The material could store hydrogen up to 9.1% of its weight, which is quite high.

Overall, the material looks promising for storing hydrogen, which is important for using hydrogen as a clean energy source.

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Source :

International Journal of Hydrogen Energy

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