相关论文: Mechanism for the decomposition of lithium borohyd…

Li$_{4}$BN$_{3}$H$_{10}$ is of great interest for hydrogen storage and for lithium-ion battery solid electrolytes because of its high hydrogen content and high lithium-ion conductivity, respectively. The practical hydrogen storage…

First-principles density functional theory studies have been carried out for native defects and transition-metal (Ti and Ni) impurities in lithium alanate (LiAlH$_{4}$), a potential material for hydrogen storage. On the basis of our…

Reversible reaction involving Li amide (LiNH$_{2}$) and Li imide (Li$_{2}$NH) is a potential mechanism for hydrogen storage. Recent synchrotron x-ray diffraction experiments [W. I. David et al., J. Am. Chem. Soc. 129, 1594 (2007)] suggest…

Complex light metal hydrides possess many properties which make them attractive as a storage medium for hydrogen, but typically, catalysts are required to lower the hydrogen desorption temperature and to facilitate hydrogen uptake in the…

We present a first-principles study of the formation and migration of native defects in lithium hydride (LiH), a material of interest in hydrogen storage and lithium-ion batteries. We find that the negatively charged lithium vacancy and…

A first-principle study of the formation and migration of native defects in LiH, a material of interest in hydrogen storage and lithium-ion batteries, has recently been published. Their results are found here to be of key-importance to…

Addressing the nature of interaction at the LiBH4-carbon interface is the key to unveiling mechanism for the carbon-facilitated desorption of lithium borohydride (LiBH4). Density functional theory calculations, taking into account the long…

The practical implementation of lithium-metal anodes has been hindered by uncontrollable dendrite formation and interfacial instability. This study presents a defect-engineering approach of a chemically stable and electrically insulating…

Stepwise deposition of Li atoms onto hexagonal boron nitride (hBN) monolayer on Ir(111) is investigated by means of angle-resolved photoemission spectroscopy and low-energy electron diffraction. Sequential Li deposition progressively shifts…

We report first-principles density-functional theory studies of native point defects and defect complexes in olivine-type LiFePO4, a promising candidate for rechargeable Li-ion battery electrodes. The defects are characterized by their…

Layered LiMnO$_2$ and Li$_2$MnO$_3$ are of great interest for lithium-ion battery cathodes because of their high theoretical capacities. The practical application of these materials is, however, limited due to poor electrochemical…

Transition-metal (TM) atom-functionalized nanomaterials are promising candidates for hydrogen storage due to their ability to adsorb multiple hydrogen molecules through Kubas interactions. However, achieving efficient hydrogen desorption at…

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…

We report a comprehensive first-principles study of the thermodynamics and transport of intrinsic point defects in layered oxide cathode materials LiMO$_2$ (M=Co, Ni), using density-functional theory and the Heyd-Scuseria-Ernzerhof screened…

We present a first-principles study of native defects in NaAlH$_4$. Our analysis indicates that the structure and energetics of these defects can be interpreted in terms of elementary building blocks, which include $V_{\rm{AlH_4}}^+$,…

Superhalogens are species whose electron affinity (EA) or vertical detachment energy (VDE) exceed to those of halogen. These species typically consist of a central electropositive atom with electronegative ligands. The EA or VDE of species…

Interaction between hydrogen (H) and metals is central to many materials problems of scientific and technological importance. Chief among them is the development of H storage and H-resistant materials. H segregation or trapping at lattice…

We report the results of the first-principles calculation on the intermediate compounds of LiBH$_4$. The stability of LiB$_3$H$_8$ and Li$_2$B$_n$H$_n (n=5-12)$ has been examined with the ultrasoft pseudopotential method based on the…

The Lithium-Boron Reactive Hydride Composite System (Li-RHC) (2 LiH + MgB$_{2}$ / 2 LiBH$_{4}$ + MgH$_{2}$) is a high-temperature hydrogen storage material suitable for energy storage applications. Herein, a comprehensive gas-solid kinetic…

Ammoniation in metal borohydrides (MBs) with the form $\mathcal{M}$(BH$_4$)$_x$ has been shown to lower their decomposition temperatures with $\mathcal{M}$ of low electronegativity ($\chi_p \lesssim 1.6$), but raise it for high-$\chi_p$ MBs…