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Nonaqueous aluminum-ion batteries are an interesting emerging energy storage technology, offering a plethora of advantages over existing grid energy storage solutions. Carbonaceous and graphitic materials are an appealing cathode material…
We demonstrate how machine-learning based interatomic potentials can be used to model guest atoms in host structures. Specifically, we generate Gaussian approximation potential (GAP) models for the interaction of lithium atoms with…
Multivalent batteries are an energy storage technology with the potential to surpass lithium-ion batteries, however their performance has been limited by the low voltages and poor solid-state ionic mobility of available cathodes. A…
Water scarcity is a dilemma facing much of the global population. Cation intercalation desalination (CID) cells, which use intercalation host compounds (IHCs) in combination with ion-exchange membranes (IEMs), could aid in addressing this…
We have studied the electrochemical performance of the delta-5 boron monolayer as an anode material for alkali metal (AM) and alkali earth metal (AEM) ion batteries using density functional theory simulations. The electronic properties,…
Developing new types of high-capacity and high-energy density rechargeable battery is important to future generations of consumer electronics, electric vehicles, and mass energy storage applications. Recently we reported ~ 3.5 V…
Electro-thermal poling experiments were carried out on a bioactive glass, and the kinetics of the Na+ ion depletion layer formation under the anode was studied in-situ by means of ac impedance spectroscopy. One important finding is a linear…
The influence of graphene on the assembly of intercalated material is studied using low-temperature scanning tunneling microscopy. Intercalation of Pt under monolayer graphene on Pt(111) induces a substrate reconstruction that is…
Recently "carbon ene-yne" (CEY), a novel full carbon two-dimensional (2D) material was successfully synthesized by the solvent-phase reaction. Motivated by this experimental effort, we conducted extensive first-principles density functional…
Two-dimensional (2D) materials can have an excellent capability to handle high rates of charge in ion batteries since metal ions need not diffuse in a 3D lattice structure. However graphene, which is the most important 2D material, is known…
Enhancing the electronic and diffusion properties of lithium-ion batteries is crucial for improving the performance of the fast-growing energy storage devices. Recently, fast-charging capability of commercial-like lithium-ion anodes with…
Lanthanides ($Ln$) are notoriously difficult to intercalate into graphite. We investigated the possibility of using Na to catalyze the formation of $Ln$-intercalated graphite and successfully synthesized $Ln$C$_6$ ($Ln$ = Sm, Eu, and Yb)…
Ca-intercalation has opened a way for superconductivity in graphene on SiC. However, the atomic and electronic structures being critical for superconductivity are still under discussion. We find the essential role of the interface between…
The layered sodium cobalt oxide NaxCoO2 is studied by electron diffraction for a wide range of sodium contents, 0.15<x<0.75. An extensive series of ordered Na ion-Na vacancy superlattices is found beyond the simple hexagonal average…
We report the structural and electronic properties of an artificial graphene/Ni(111) system obtained by the intercalation of a monoatomic layer of Ni in graphene/Ir(111). Upon intercalation, Ni grows epitaxially on Ir(111), resulting in a…
Next-generation high-energy-density batteries require ideally stable metal anodes, for which smooth metal deposits during battery recharging are considered a sign of interfacial stability that can ensure high efficiency and long cycle life.…
The deposition and intercalation of metal atoms can induce superconductivity in monolayer and bilayer graphenes. For example, it has been experimentally proved that Li-deposited graphene is a superconductor with critical temperature $T_{c}$…
Using cryogenic transmission electron microscopy, we revealed three dimensional (3D) structural details of the electrochemically plated lithium (Li) flakes and their solid electrolyte interphase (SEI), including the composite SEI skin-layer…
The diffusion, penetration and intercalation of metallic atomic dopants is an important question for various graphite applications in engineering and nanotechnology. We have performed systematic first-principles calculations of the…
Lithium intercalated anatase used in Li-ion batteries has some special features: coexistence of Li-rich and Li-poor phases as well as two possible positions for Li ions in the oxygen tetrahedron. A theoretical description of the compound…