相关论文: Organic Superalkalis with Closed-Shell Structure a…

Controlling nanostructure from molecular, crystal lattice to the electrode level remains as arts in practice, where nucleation and growth of the crystals still require more fundamental understanding and precise control to shape the…

Li3VO4/C composites have been synthesized by a sol-gel method and post-annealing at 650 {\deg}C for 1 h in N2 flow using either tartaric acid, malic acid, or glucose as both chelating agents and carbon source. The presence of these organic…

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…

The c(6x2) is a reconstruction of the SrTiO3(001) surface that is formed between 1050-1100oC in oxidizing annealing conditions. This work proposes a model for the atomic structure for the c(6x2) obtained through a combination of results…

Silicene, germanene and stanene likely to graphene are atomic thick material with interesting properties. We employed first-principles density functional theory (DFT) calculations to investigate and compare the interaction of Na or Li ions…

A lamellar lepidocrocite-type titanate structure with ~25% $\text{Ti}^{4+}$vacancies was recently synthesized, and it showed potential for use as an electrode in rechargeable lithium-ion batteries. In addition to lithium, we explore this…

We compute the structure of an azamacrocycle, C26H18N6. Two approximatively planar elliptical structures with C2 or CI symmetry are found to be nearly degenerate. The roughly circular conformation observed in metal complexes turns out to be…

Development of new greenhouse gas scavengers is actively pursued nowadays. Volatility caused solvent consumption and significant regeneration costs associated with the aqueous amine solutions motivate search for more technologically and…

Rechargeable lithium ion batteries are an attractive alternative power source for a wide variety of applications. To optimize their performances, a complete description of the solvation properties of the ion in the electrolyte is crucial. A…

This review discusses the multifaceted electronic properties of spinel oxides with a particular focus on Lithium Vanadate (LiV2O4), Lithium Titanate (LiTi2O4), and Magnesium Titanate (MgTi2O4). We selected LiTi2O4, LiV2O4, and MgTi2O4…

Density-functional-theory (DFT) calculations have been performed on the Li-Si and Li-Ge systems. Lithiated Si and Ge, including their metastable phases, play an important technological r\^ole as Li-ion battery (LIB) anodes. The calculations…

LiNiO2 has high energy density but easily reacts with moisture in the atmosphere and deteriorates. We performed qualitative and quantitative evaluations of the degraded phase of LiNiO2 and the influence of the structural change on the…

Oxidative decomposition of organic-solvent-based liquid electrolytes at cathode material interfaces has been identified as a main reason for rapid capacity fade in high-voltage lithium ion batteries. The evolution of "cathode electrolyte…

The structural and magnetic properties of the as-cast and annealed V$_{0.6-x}$Si$_x$Ti$_{0.4}$ ($x$ = 0, 0.05, 0.10, 0.15) alloy superconductors are reported here. It is found that addition of silicon to the V-Ti alloys results in eutectic…

Natural abundance, impressive chemical characteristics and economic feasibility have rekindled the appeal for rechargeable sodium (Na) batteries as a practical solution for the growing energy demand, environmental sustainability and energy…

Combining the bond-order-length-strength (BOLS) and bonding and binding energy (BB) models with density functional theory (DFT) calculations, we studied the atomic bonding and binding energy behavior of Bi atoms adsorbed on the Li(110)…

In this study, we explore lithium-doped stable molecular hydrogen structures by performing first-principles crystal structure searches across varying compositions in the Li-H system under high pressure. Our search reveals a cubic phase of…

A new Cr-based quasi-one-dimensional superconductor Na2Cr3As3 was synthesized by an ion-exchange method in sodium naphthalenide solution. The crystals are thread-like and the structure was analyzed by X-ray diffraction with a…

We study the prospects for observing superfluidity in a spin-polarized atomic gas of $^6$Li atoms, using state-of-the-art interatomic potentials. We determine the spinodal line and show that a BCS transition to the superfluid state can…

The degradation mechanism in a sodium cell of a layered Na0.48Al0.03Co0.18Ni0.18Mn0.47O2 (NCAM) cathode with P3/P2 structure is investigated by revealing the changes in microstructure and composition upon cycling. The work aims to…