Related papers: Ultra-high Hydrogen Storage Capacity of Holey Grap…
Hydrogen activation is a key elementary step in catalytic hydrogenation. In heterogeneous catalysis, it usually proceeds through dissociative adsorption on metal nanoparticles followed by surface diffusion or spillover, whereas homogeneous…
The storage of hydrogen (H$_2$) is of economic and ecological relevance, because it could potentially replace petroleum-based fuels. However, H$_2$ storage at mild condition remains one of the bottlenecks for its widespread usage. In order…
Hydrogen-based fuels demand high-density storage that can operate under ambient temperatures. Pd and its alloys are the most investigated metal hydrides for hydrogen fuel cell applications. This study presented an alternative Pd alloy for…
Chemical adsorption of atomic hydrogen on a negatively charged single layer graphene sheet has been analyzed with ab-initio Density Functional Theory calculations. We have simulated both finite clusters and infinite periodic systems to…
Using first-principle density functional theory, we investigated the hydrogen storage capacity of Li functionalized adamantane. We showed that if one of the acidic hydrogen atoms of adamantane is replaced by Li/Li+, the resulting complex is…
We have found that a beryllium (Be) atom on nanostructured materials with H2 molecules generates a Kubas-like dihydrogen complex [H. Lee et al. arXiv:1002.2247v1 (2010)]. Here, we investigate the feasibility of Be-decorated fullerenes for…
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…
Greenhouse gas emissions originating from fossil fuel combustion contribute significantly to global warming, and therefore the design of novel materials that efficiently capture CO$_2$ can play a crucial role in solving this challenge.…
$\gamma$-Graphyne is the most symmetric sp2/sp1 allotrope of carbon, which can be viewed as graphene uniformly expanded through insertion of two-carbon acetylenic units between all the aromatic rings. To date, synthesis of bulk…
This study employs density functional theory (DFT) and density functional tight-binding theory (DFTB) to determine the adsorption properties of carbon dioxide (CO$_2$), methane (CH$_4$), and dihydrogen (H$_2$) in carbophenes functionalized…
An intriguing fact about cosmic gas clouds is that they all appear to have neutral (atomic) hydrogen column densities smaller than 10^{22} cm^{-2}. Observations of damped Ly-alpha (DLA) absorption systems further indicate that the maximum…
Two-dimensional (2D) materials as electrodes is believed to be the trend for future Li-ion and Na-ion batteries technologies. Here, by using first-principles methods, we predict that the recently reported borophene (2D born sheet) can serve…
The market quest for fast-charging, safe, long-lasting and performant batteries drives the exploration of new energy storage materials, but also promotes fundamental investigations of materials already widely used. Presently, revamped…
We have studied hydrogen/lithium complexes in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method for predicting structures. A method based on the Maxwell construction and…
Hydrogen sulfide (H2S) is a prototype molecular system and a sister molecule of water. The phase diagram of solid H2S at high pressures remains largely unexplored arising from the challenges in dealing with the looser S-H bond and larger…
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…
We probe the physical conditions in high-redshift damped Ly-alpha systems using the observed molecular fraction and the rotational excitation of molecular hydrogen. We report two new detections of H2 at z = 2.402 and 1.989 toward,…
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…
The United States Department of Energy (DOE) has set ambitious targets for hydrogen storage materials for onboard light-duty cars which are to be achieved by 2027. One of the major problems in solid hydrogen storage materials is the…
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…