相关论文: Hydrogen atom/molecule adsorption on 2D metallic p…
The shift from fossil fuels to renewable energy sources is essential for reducing global carbon emissions and addressing climate change. Developing advanced materials for efficient hydrogen storage enables sustainable energy solutions in…
Hydrogen technology is set to be a key energy alternative for mitigating pollution and reducing CO$_2$ emissions. However, the current storage mechanism of hydrogen molecules in carbon fibre tanks detracts from the fuel economy of hydrogen…
Hydrogen is a crucial source of green energy and has been extensively studied for its potential usage in fuel cells. The advent of two-dimensional crystals (2DCs) has taken hydrogen research to new heights, enabling it to tunnel through…
We address the double hydrogen transfer (DHT) dynamics of the porphycene molecule: A complex paradigmatic system where the making and breaking of H-bonds in a highly anharmonic potential energy surface requires a quantum mechanical…
In this work, we studied the hydrogen adsorption-desorption properties and storage capacities of Ti functionalized [2,2,2]paracyclophane (PCP222) using density functional theory and molecular dynamic simulation. The Ti atom was bonded…
Lightweight 2D materials due to its large surface area are being studied for its hydrogen storage applications. The characteristics of hydrogen adsorption on the electric field-induced h-BN bilayer were investigated. The overall storage…
Physisorption of hydrogen molecules in metal-organic frameworks (MOFs) provides a promising way for hydrogen storage, in which the van der Waals (vdW) interaction plays an important role but cannot described by the density functional theory…
Sorbent materials, such as graphene-based systems coated with Cr, are being investigated as potential hydrogen storage materials. Graphene, a 2D material with a high surface-to-volume ratio, has been employed. A comparison is conducted…
Based on the first-principles plane wave calculations, we showed that Ca adsorbed on graphene can serve as a high-capacity hydrogen storage medium, which can be recycled by operations at room temperature. Ca is chemisorbed by donating part…
A thermodynamically consistent mathematical model for hydrogen adsorption in metal hydrides is proposed. Beside hydrogen diffusion, the model accounts for phase transformation accompanied by hysteresis, swelling, temperature and heat…
Using density functional theory calculations, we have investigated the interactions between hydrogen molecules and metalloporphyrins. A metal atom such as Ca or Ti is introduced for incorporation in the central N$_4$ cavity. Within local…
This study investigates hydrogen permeation in titanium aluminium nitride (TiAlN) using ab initio density functional theory (DFT) for cubic and hexagonal crystal structures. Despite the significance of hydrogen barriers, the potential of…
We describe experiments with spin-polarized atomic hydrogen gas adsorbed on liquid $^{4}$He surface. The surface gas density is increased locally by thermal compression up to $5.5\times10^{12}$ cm$^{-2}$ at 110 mK. This corresponds to the…
Hydrogen can be stored in containers or in materials. In materials it can exist in molecular or atomic forms. The atomic form can further exist as multiple phases. Molecular hydrogen can be adsorbed on the surface or can be present inside…
We have investigated the hydrogen storage capabilities of scandium decorated holey graphyne, a recently synthesized carbon allotrope, by applying density functional theory and molecular dynamics simulations. We have observed that one unit…
While the small sticking coefficient for molecular hydrogen on the Si(001) surface apparently requires a large energy barrier of adsorption, no such barrier is observed in desorption experiments. We have calculated the potential-energy…
Hydrogen adsorption by the metal organic framework (MOF) structure Zn2(BDC)2(TED) is investigated using a combination of experimental and theoretical methods. By use of the nonempirical van der Waals density-functional (vdW-DF) approach, it…
The urgent need to mitigate rising atmospheric CO2 levels motivates the search for stable, efficient, and tunable adsorbent materials. In this study, we employ first-principles density functional theory to investigate the adsorption of CO2…
The recent experimental synthesis of the two-dimensional (2D)boron-graphdiyne (BGDY) nanosheet has motivated us to investigate its structural, electronic,and energy storage properties. BGDY is a particularly attractive candidate for this…
Two-dimensional (2D) transition metal dichalcogenides (TMDs) have recently been shown to demonstrate non-volatile resistive switching (NVRS), offering significant advantages such as high-density integration and low energy consumption due to…