Original title: Light alkali metal functionalized two-dimensional C5N monolayers for enhanced hydrogen storage
Gom Dorji, Sonam Peden, Syed Faraz Hasan, Kondo-Francois Aguey-Zinsou +1 · September 2026
Storing hydrogen gas to use as clean fuel is difficult because it does not stick well to plain materials. In this study, researchers used computer calculations to see if adding light alkali metals like lithium, sodium, or potassium to a flat, single-layer sheet made of carbon and nitrogen, called C5N, solves this issue. Plain C5N barely holds hydrogen. However, adding these metal atoms makes the sheet polar, meaning electric charge shifts from the metals to the sheet. This electric effect helps hydrogen molecules cling tightly to the surface. Up to six metal atoms attach without clumping together. Each metal atom can hold up to eight hydrogen molecules. The hydrogen binds with moderate strength, which allows the fuel to release easily when needed for reuse.
Trying to pick up tiny beads with a bare hand fails because your skin doesn't attract them. Coating your hand with glue makes each bead stick easily. In this paper, the bare surface is the uncoated hand, metal atoms are the glue, and hydrogen molecules are the beads.
Hydrogen is a clean fuel, but storing it safely and compactly is a challenge. This work shows that a cheap, lightweight material made of carbon, nitrogen, and common metals can hold a lot of hydrogen in a small space and release it when needed. That brings us closer to practical hydrogen-powered cars and devices.
The study is purely computational, based on density functional theory and molecular dynamics simulations. It does not experimentally synthesize the material or test it under real-world conditions. The predictions assume ideal structures without defects or environmental effects. Moreover, only Li, Na, and K are considered; other alkali metals or co-doping are not explored. The practical feasibility of hydrogen storage, including cycling stability and cost, is not addressed.
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Light alkali metal functionalized two-dimensional C5N monolayers for enhanced hydrogen storage — Gom Dorji, Sonam Peden, Syed Faraz Hasan et al.
Abstract licence: CC0
Explanation generated by Synthesis from the abstract — it is not the original paper. This is a preprint, so it hasn't necessarily been peer reviewed.