# Is it possible to simulate the intercalation of hydrogen nanobubbles?

Is it possible to simulate the intercalation of hydrogen nanobubbles into 2D layered materials using first principles calculations such as Density Functional Theory? Would this require a multi-scale modeling approach?

• By "hydrogen nanobubbles" do you mean bubbles with a membrane made of substances other than hydrogen, like soap bubbles? If yes, what is the composition of the membrane? If not, wouldn't the bubbles immediately join each other and form contiguous layers of hydrogen in the 2D layered material? Commented Feb 6, 2022 at 10:11
• Thanks for your response @wzkchem5. I think it should be pure hydrogen nanobubbles. As for the bubbles being contiguous, do you mean the bubbles being densely packed together? Because that is exactly what I am trying to achieve - storing densely packed hydrogen energy in the form of nanobubbles (since nanobubbles contains hundreds to thousands of atoms, they carry more energy) to increase the hydrogen storage capacity. Whatever insights you or anyone else has regarding this idea would be highly appreciated. Commented Feb 7, 2022 at 12:41
• Yes, but it's more than just "densely packed together". A bubble without a membrane (or wall) at its boundary is just a tiny lump of gas. There's nothing that can help it keep its bubble-like shape. So not only will the hydrogen bubbles immediately join each other, but they will cease to be bubbles, since there is no boundary between the bubbles. I don't know if this is what you want. Besides: while a nanobubble does carry more energy than a single molecule, it does not necessarily carry more energy than a group of ordinary, "non-bubble" molecules occupying the same volume. Commented Feb 7, 2022 at 12:56
• 2D layered materials (graphite, TM oxides, TM chalcogenides, etc) intercalate all kinds of stuff (lithium, hydrogen, many other random cations, halogens, etc), and that can certainly be studied with DFT. But the intercalants are at best molecular as, e.g., H2, Br2, etc. A bubble of even 10 molecules in my mind would have (a) little incentive to stay together: if intercalation happens at all, then entropy likely drives molecules apart, and (b) would definitionally burst the 2D material. So I'm a bit hung up on the idea of a nanobubble. Is there a reference for what one is, or where one exists? Commented Feb 8, 2022 at 2:59