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Thermal behaviors of hydroxypropyl cellulose dilute aqueous solutions with impurities of Group~I alkali metal ions (Li, Na, K, Rb and Cs chlorides) has been studied by means of static and dynamic light scattering measurements. From the…
Sodium-ion batteries are a cost-effective and sustainable alternative to lithium-ion systems for large-scale energy storage. Hard carbon (HC) anodes, composed of disordered graphitic and amorphous domains, offer high capacity but exhibit…
Disordered rocksalt (DRX) Li3V2O5 is a promising candidate for anode in rechargeable lithium-ion batteries because of its ideal low voltage, high rate capability, and superior cycling stability. Herein, we presents a comprehensive study of…
A new type of compositionally complex (medium- or high-entropy) M5Si3 silicides is synthesized. Both (V1/5Cr1/5Nb1/5Ta1/5W1/5)5Si3 and (Ti1/5Zr1/5Nb1/5Mo1/5Hf1/5)5Si3 form single-phase homogenous solid solutions. Notably,…
Natural ceramic composites present complex microstructures that lead to tortuous crack paths and confer them high toughness. Current microreinforced composites do not yet reach the same level of complexity in their microstructures,…
We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…
We have investigated the possibility of using aluminum functionalized silicene trilayers (ABC-Si$_4$Al$_2$) as an anode material for alkali metal ion batteries (AMIBs). First, we studied the thermodynamic stability of ABC-Si$_4$Al$_2$ using…
Disordered rocksalt Li-excess (DRX) compounds have emerged as promising new cathode materials for lithium-ion batteries, as they can consist solely of resource-abundant metals and eliminate the need for cobalt or nickel. A deeper…
Density functional calculations of the electronic structure of the complex hydride NaAlH4 and the reference systems NaH and AlH3 are reported. We find a substantially ionic electronic structure for NaAlH4, which emphasizes the importance of…
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…
Hydrogen trapping ability of various metal - ethylene complexes has been studied at the B3LYP and MP2 level of theory using the 6-311+G(d,p) basis set. Different global and local reactivity descriptors and the associated electronic…
The alkali halides, known as ionic crystals, have the NaCl-type or CsCl-type structure as the ground state. We study the structural, vibrational, and electronic properties of two-dimensional (2D) ionic crystals from first-principles. Two…
We compile data and machine learned models of solid Li-ion electrolyte performance to assess the state of materials discovery efforts and build new insights for future efforts. Candidate electrolyte materials must satisfy several…
The ammonia dimer (NH3)2 has been investigated using high--level ab initio quantum chemistry methods and density functional theory (DFT). The structure and energetics of important isomers is obtained to unprecedented accuracy without…
Silicon presents itself as a high-capacity anode material for lithium-ion batteries with a promising future. The high ability for lithiation comes along with massive volume changes and a problematic voltage hysteresis, causing reduced…
The 3D ternary Li$_2$GeO$_3$ compound, which could serve as the electrolyte material in Li+-based batteries, exhibits an unusual lattice symmetry (orthorhombic crystal), band structure, charge density distribution and density of states. The…
Small clusters of the As/Sb-S/Se system that is of importance for simulation of elementary structure units of chalcogenide glasses are calculated using DFT technique. Different structures of As2Xn- and Sb2Xn- (X=S,Se) with proper hydrogen…
Higher energy density and longer lifetime are the requirements for next-generation lithium-ion batteries. A promising anode material is silicon, which offers high specific capacity, but its significant volume change during lithiation and…
Over the past decade, a combination of crystal structure prediction techniques and experimental synthetic work has thoroughly explored the phase diagrams of binary hydrides under pressure. The fruitfulness of this dual approach is…
Sodium-ion batteries (SIBs) have garnered significant attention in recent years as a promising alternative to lithium-ion batteries (LIBs) due to their low cost, abundant sodium resources, and excellent cycling performance. Hard carbon…