We propose new isoreticular metal-organic framework (IRMOF) materials to increase the hydrogen storage capacity at room temperature. Based on the potential-energy surface of hydrogen molecules on IRMOF linkers and the interaction energy between hydrogen molecules, we estimate the saturation value of hydrogen sorption capacity at room temperature. We discuss design criteria and propose new IRMOF...

As a kind of cost-efficient hydrogen storage materials with high hydrogen capacity and light weight, Mg-based alloys have attracted much attention. This review introduces an effective technique in producing bulk ultrafine-grained (UFG) Mg alloys and promoting its hydrogen storage property, namely, equal-channel angular pressing (ECAP). This paper briefly describes the technical principle of ECA...

The adsorption of hydrogen molecules on the titanium metallocarbohedryne (met-car) cluster has been investigated by using the first-principles plane wave method. We have found that, while a single Ti atom at the corner can bind up to three hydrogen molecules, a single Ti atom on the surface of the cluster can bind only one hydrogen molecule. Accordingly, a Ti8C12 met-car can bind up to 16 H2 mo...

Abstract Holey graphyne (HGY), a novel two-dimensional (2D) single-crystalline carbon allotrope, was recently synthesized by Castro–Stephens coupling reaction. The naturally existing uniform periodic holes in the 2D carbon–carbon network demonstrate its promising potential energy storage. Herein, we conduct density functional theory (DFT) calculation and ab initio molecular dynamics simulations...

Various nanocomposites of TiO2, ZnO and ZrO2 decorated single wall Carbon nanotubes (SWNTs) were fabricated by facile and template free continuous ultrasonication/stirring of virgin metal oxide nanopowders and SWNTs in ethanol under UV-light illumination. The TEM micrographs showed that nanoparticles (NPs) were uniformly dispersed and bonded on the surface of SWNTs. The results of XRD as well a...

The hydrogen storage properties of pristine β12-borophene and Li-decorated β12-borophene are systemically investigated by means of first-principles calculations based on density functional theory. The adsorption sites, adsorption energies, electronic structures, and hydrogen storage performance of pristine β12-borophene/H₂ and Li-β12-borophene/H₂ systems are discussed in detail. The results sho...

The goal of this project was to develop a high-density hydrogen storage system based on ammonia borane (AB) complex. Due to their high hydrogen capacity, AB hydrides have been employed as disposable hydrogen (H2) sources for fuel cell applications. The objectives of this project were to 1) identify viable amine-borane (AB) complexes for hydrogen storage at ambient conditions, and 2) develop a c...