First principle study of reversible hydrogen storage in Sc grafted Calix[4]arene and Octamethylcalix[4]arene

Porous Metal-Organic Frameworks: Promising Materials for Methane Storage

As a highly promising candidate for hydrogen storage, crucial to vehicles powered by fuel cells, metal–organic frameworks (MOFs) have attracted the attention of chemists in recent decades. H2 uptak...

High-capacity hydrogen storage in zirconium decorated zeolite templated carbon: Predictions from DFT simulations

We investigate the feasibility of bare and metal-coated boron buckyball B80 with M = Li, Na, K, Be, Mg, Ca, Sc, Ti, and V for hydrogen storage using density functional theory approach. We find that M = Ca or Sc are best candidates for hydrogen storage with moderate adsorption energy of H2 and with clustering of Sc or Ca on B80 surface avoided. We further address that an isolated cluster Ca12B80 (Sc12B80) can bind up to 66 (60) H2 molecules with an average binding energy of 0.096 (0.346) eV/H2, leading to a hydrogen storage capacity of 9.0 wt % (7.9 wt %). Two adsorption mechanisms, charge-induced dipole interaction and the Dewar−Kubas interaction, are demonstrated, and they are responsible for high hydrogen storage capacity of Ca12B80 and Sc12B80. Most interestingly, the hydrogen loaded B80Sc12−48H2 complex can further adsorb 12 H2 through charge-induced dipole interaction. In other words, these two mechanisms dominate the adsorption of different parts of H2 in the same cluster of Sc12B80−60H2.

Ab-initio investigations on titanium (Ti) atom-doped divacancy monolayer h-BN system for hydrogen storage systems

Molecular hydrogen and spiltover hydrogen storages on five two-dimensional (2D) covalent-organic frameworks (COFs) (PPy-COF, TP-COF, BTP-COF, COF-18 Å, and HHTP-DPB COF) are investigated using the grand canonical Monte Carlo (GCMC) simulations and the density functional theory (DFT), respectively. The GCMC simulated results show that HHTP-DPB COF has the best performance for hydrogen storage, followed by BTP-COF, TP-COF, COF-18 Å, and PPy-COF. However, their adsorption amounts at room temperature are all too low to meet the uptake target set by US Department of Energy (US-DOE) and enable practical applications. The effects of pore size, surface area, and isosteric heat of hydrogen on adsorption amount are considered, which indicate that these three factors are all the important factors for determining the H2 adsorption amount. The chemisorptions of spiltover hydrogen atoms on these five COFs represented by the cluster models are investigated using the DFT method. The saturation cluster models are constructed by considering all possible adsorption sites for these cluster models. The average binding energy of a hydrogen atom and the saturation hydrogen storage density are calculated. The large average binding energy indicates that the spillover process may proceed smoothly and reversibly. The saturation hydrogen storage density is much larger than the physisorption uptake of H2 molecules at 298 K and 100 bar (1 bar = 105 Pa), and is close to or exceeds the 2010 US-DOE target of 6 wt% for hydrogen storage. This suggests that the hydrogen storage capacities of these COFs by spillover may be significantly enhanced. Thus 2D COFs studied in this paper are suitable hydrogen storage media by spillover.

Al-decorated carbon nanotube as the molecular hydrogen storage medium

Enhanced H2 adsorption on 2D B4N monolayer modified with Na atoms: A density functional theory exploration

Novel permeable material “yttrium decorated zeolite templated carbon” for hydrogen storage: Perspectives from density functional theory

Hydrogen adsorption and storage on Palladium – functionalized graphene with NH-dopant: A first principles calculation

Beryllium (Be)-decorated graphene with 585 double carbon vacancy defect and nitrogen-doped porphyrin defect are investigated for hydrogen storage applications using the first principle calculation based on density functional theory. It is found that the Be atom disperses well in the defective sites of graphene and prevents clustering. For the case of Be-decorated 585 double vacancy graphene, only two H2 molecules are adsorbed via Kubas interaction with the stretched H–H bond length of 0.8 Å. In Be-decorated porphyrin defect graphene system, four H2 molecules are molecularly chemisorbed with the H–H bond length of 0.77 Å. The chemisorptions are due to the hybridization between Be-p orbital and the H-[Formula: see text] orbital. The average binding energy of H2 molecule is found to be 0.43[Formula: see text]eV/H2 which lies within the required range that can permit recycling of H2 molecules under ambient conditions.

First principle studies on triphenylene-hexathiol-based metal-organic framework for hydrogen storage application

Understanding the adsorption behavior of molecular hydrogen (H2) on solid surfaces is essential for a variety of technological applications, including hydrogen storage and catalysis. We examined the adsorption of H2 (∼2800 configurations) molecules on the surface of fullerene (C60) using a combined approach of density functional theory (DFT) and molecular dynamics (MD) simulations with an improved Lennard-Jones (ILJ) potential force field. First, we determined the adsorption energies and geometries of H2 on the C60 surface using DFT calculations. Calculations of the electronic structure help elucidate underlying mechanisms administrating the adsorption process by revealing how H2 molecules interact with the C60 surface. In addition, molecular dynamics simulations were performed to examine the dynamic behavior of H2 molecules on the C60 surface. We accurately depicted the intermolecular interactions between H2 and C60, as well as the collective behavior of adsorbed H2 molecules, using an ILJ potential force field. Our findings indicate that H2 molecules exhibit robust physisorption on the C60 surface, forming stable adsorption structures with favorable adsorption energies. Calculated adsorption energies and binding sites are useful for designing efficient hydrogen storage materials and comprehending the nature of hydrogen's interactions with carbon-based nanostructures. This research provides a comprehensive understanding of H2 adsorption on the C60 surface by combining the theoretical framework of DFT calculations with the dynamical perspective of MD simulations. The outcomes of the present research provide new insights into the fields of hydrogen storage and carbon-based nanomaterials, facilitating the development of efficient hydrogen storage systems and advancing the use of molecular hydrogen in a variety of applications.

Light and stable LinB14(n=1–5) clusters for high capacity hydrogen storage at room temperature: A DFT study

The adsorption of H2 on Fe-coated C5H5 and its application in hydrogen storage