相关论文: Beryllium-dihydrogen complexes on nanostructures

By performing density functional theory-based calculations, we investigate how hydrogen atom interacts with the surfaces of monolayer PbI2 and how one and two side hydrogenation modify its structural, electronic, and magnetic properties.…

First principles based DFT calculations performed to insight structural and electronic properties of Boron doped Magnesium atom decorated graphene sheet for application of hydrogen storage. The four H2 molecules stably binds magnesium atom…

Relaxed atomic geometries and chemisorption energies have been calculated for the dissociative adsorption of molecular hydrogen on vicinal Si(001) surfaces. We employ density-functional theory, together with a pseudopotential for Si, and…

A uniformly coated MoS2/Carbon-nanocomposite with three-dimensional hierarchical architecture based on carbonized bacterial cellulose (CBC) nanofibers is synthesized by a facile one-step hydrothermal method followed by thermal annealing at…

The capacity of Ti-capped sp carbon atomic chains for use as hydrogen storage media is studied using first-principles density functional theory. The Ti atom is strongly attached at one end of the carbon chains via d-p hybridization, forming…

Beryllium (Be) alloys are indispensable in cutting-edge applications due to their unique advantages. However, the scientific understanding about their structure and property is deficient, which greatly restricts their applications within a…

By applying density functional theory (DFT) and ab-initio molecular dynamics (AIMD) simulations, we predict the ultrahigh hydrogen storage capacity of K and Ca decorated single-layer biphenylene sheet (BPS). We have kept various alkali and…

The search of direct-gap Si-based semiconductors is of great interest due to the potential application in many technologically relevant fields. This work examines the incorporation of He as a possible route to form a direct band gap in Si.…

Motivated by advances in hydrogen-rich superconductors in the past decades, we conducted variable-composition structural searches in Mo-H binary system at high pressure. A new composition-pressure phase diagram of thermodynamically stable…

We use coupled-cluster quantum chemical methods to calculate the energetics of molecular clusters cut out of periodic molecular hydrogen structures that model observed phases of solid hydrogen. The hydrogen structures are obtained from…

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…

Polyhedral nanocrystals of <alpha>-Fe2O3 are successfully synthesized by annealing FeCl3 on silicon substrate at 1000 oC in the presence of H2 gas diluted with argon (Ar). Uniformly shaped polyhedral nanoparticles (diameter ~50-100 nm) are…

In hybrid perovskites, the organic molecules and inorganic frameworks exhibit distinct static and dynamic characteristics. Their coupling will lead to unprecedented phenomena, which have attracted wide research interests. In this paper, we…

Recently, we have predicted [Phys. Rev. Lett. 97, 226102 (2006)] that a single ethylene molecule can form stable complexes with light transition metals (TM) such as Ti and the resulting TMn-ethylene complex can absorb up to ~12 and 14 wt %…

Reducing the stabilization pressure of superhydrides represents one of the most important challenges in hydrogen-saturated compound chemistry. Moving in this direction, we studied the Ba-Si-H system at 0-142 GPa using transport…

Two-dimensional (2D) structures of boron atoms so called borophene, have recently attracted remarkable attention. In a latest exciting experimental study, a hydrogenated borophene structure was realized. Motivated by this success, we…

In the denser and colder ($\leq$20 K) regions of the interstellar medium (ISM), near-infrared observations have revealed the presence of sub-micron sized dust grains covered by several layers of H\textsubscript{2}O-dominated ices and…

Magnesium hydride has great potential as a solid hydrogen (H) storage material because of its high H storage capacity of 7.6 wt%. However, its slow hydrogenation and dehydrogenation kinetics and the high temperature of 300 $^\circ$C…

A previously unknown thermodynamically stable high-pressure phase of BeF$_{2}$ has been predicted using the evolutionary algorithm USPEX. This phase occurs in the pressure range 18-27 GPa. Its structure has $C2/c$ space group symmetry and…

From first-principles calculations, we predict that a single ethylene molecule can form a stable complex with two transition metals (TM) such as Ti. The resulting TM-ethylene complex then absorbs up to ten hydrogen molecules, reaching to…