相关论文: Carbon and Boron Nitride nanostructures for Hydrog…

Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…

Nanomaterials have much improved properties compared to their bulk counterparts, which promotes them as ideal material for applications in various industries. Among the various nanomaterials, different nanoallotropes of carbon, namely…

Oxide ceramics are sensitive to slow crack growth because adsorption of water can take place at the crack tip, leading to a strong decrease of the surface energy in humid (or air) conditions. This is a major drawback concerning demanding,…

In the last decade, a large number of studies at the experimental level in electrochemical systems for energy storage devices have been performed. However, theoretical approaches are highly desirable to understand the physicochemical…

Hexagonal boron nitride is rapidly gaining interest as a platform for photonic quantum technologies, due to its two-dimensional nature and its ability to host defects deep within its large band gap that may act as room-temperature…

Allotropes of carbon, including one-dimensional carbon nanotubes and two-dimensional graphene sheets, continue to draw attention as promising platforms for probing the physics of electrons in lower dimensions. Recent research has shown that…

Graphitic carbon nitride has emerged as a versatile, metal-free semiconductor with applications spanning over broad range of domains encompassing energy storage, environmental remediation and sensing. Despite significant progress in recent…

Due to their chiral structure, carbon nanosprings possess unique properties that are promising for nanotechnology applications. The structural transformations of carbon nanosprings in the form of spiral macromolecules derived from planar…

Two-dimensional porous carbon nanomaterials are proven to be promising hydrogen storage substrates as they possess high surface area, large number of active sites, low molecular mass, and hydrogen molecules can be adsorbed on both sides of…

Using the minima hopping global geometry optimization method on the density functional potential energy surface we study medium size and large boron clusters. Even though for isolated medium size clusters the ground state is a cage like…

This article presents the reversible hydrogen storage capacities of Li-decorated Si6C14 and Si8C12 using Density Functional Theory (DFT). The chemical stabilities of the designed Si6C14Li6 and Si8C12Li4 nanocages are investigated using…

Hydrogen bonding plays a crucial role in biology and technology, yet it remains poorly understood and quantified despite its fundamental importance. Traditional models, which describe hydrogen bonds as electrostatic interactions between…

Dielectrophoresis can potentially be used as an efficient trapping tool in the fabrication of molecular devices. For nanoscale objects, however, the Brownian motion poses a challenge. We show that the use of carbon nanotube electrodes makes…

Nanostructures are commonly used for developing superhydrophobic surfaces. However, available wetting theoretical models ignore the effect of vacuum photon-modes alteration on van der Waals forces and thus on hydrophobicity. Using…

Two-dimensional (2D) materials have attracted considerable attention due to their unique physicochemical properties and significant potential in energy-related applications. Polymeric carbon nitrides (PCNs) with 2D stacked architecture show…

Magnesium hydride owns the largest share of publications on solid materials for hydrogen storage. The Magnesium group of international experts contributing to IEA Task 32 Hydrogen Based Energy Storage recently published two review papers…

The hydrogen sorption performance of V55Ti21Cr17Fe7 and V55Ti21Mn17Fe7 alloys and their ribbons were evaluated by pressure composition temperature tests. Their hydrogen absorption kinetic properties were studied through hydrogen absorption…

Graphynes are 2D porous structures deriving from graphene featuring triangular and regularly distributed subnanometer pores, which may be exploited to host small gaseous species. First principles adsorption energies of molecular hydrogen…

Linear nanotubular boron-carbon heterojunctions are systematically constructed and studied with the help of ab initio total energy calculations. The structural compatibility of the two classes of materials is shown, and a simple recipe that…

Using density functional theory we show that an applied electric field substantially improves the hydrogen storage properties of a BN sheet by polarizing the hydrogen molecules as well as the substrate. The adsorption energy of a single H2…