Is Hydrogen Storage Possible in Metal-Doped Graphite 2D Systems in Conditions Found on Earth?

Abstract

Density functional theory (DFT) calculations are performed for the adsorption energy of hydrogen and oxygen on graphene decorated with a wide set of metals (Li, Na, K, Al, Ti, V, Ni, Cu, Pd, Pt). It is found that oxygen interferes with hydrogen adsorption by either blocking the adsorption site or by the irreversible oxidation of the metal decoration. The most promising decorations are Ni, Pd, and Pt due to a reasonable relationship of adsorption energies which minimize the oxygen interference. The DFT results are used to parametrize a statistical mechanical model which allows evaluation of the effect of partial pressures in the gas phase during storage. According to this model, even in the most promising case, it is necessary to reduce the oxygen partial pressure close to ultrahigh vacuum conditions to allow hydrogen storage.

Three-dimensional metal-intercalated covalent organic frameworks for near-ambient energy storage

“…Based on existing materials (graphite and metals), a similar approach has resulted the discovery of CaC 6 , a superconducting material with highest transition temperature of 11.5 K among metal-intercalated carbon materials49. Hydrogen storage on metal intercalated graphite was also explored recently50515253. Once formed, the new Ca-intercalated 3D COF material is thermodynamically stable (characterized by large Ca binding energy), and would be quite inert, except for Ca active sites.…”

Density functional study of hydrogen adsorption and diffusion on Ni‐loaded graphene and graphene oxide

“…In this manner, a possible high hydrogen storage capacity on graphene can be achieved . Such as, decoration with nickel represents an improvement over pristine graphene sheets for hydrogen storage and minimizes the oxygen interference . In this study, we aimed to evaluate the feasibility of hydrogen spillover on the graphene in the presence of Ni catalysts by means of first principles density functional methods.…”

A first-principles study of alkali-metal-decorated graphyne as oxygen-tolerant hydrogen storage media

“…Li-and Ca-graphyne complexes have been investigated as promising hydrogen storage materials with significant capacity [3,5,7]. However, molecular oxygen is known to degrade the hydrogen storage capability of metal-decorated carbonaceous materials [12]. In this respect, we studied molecular oxygen adsorption characteristics on metal-graphyne complexes.…”

“…oxygen is a potential poisoning source that significantly degrades their hydrogen storage capacity [12]. O 2 molecules are likely to bind to metal atoms and block the adsorption of H 2 molecules.…”