相关论文: Impact of Intermediate Sites on Bulk Diffusion Bar…

Using density functional calculations, we examine insertion/extraction of Mg ions in Mg3Bi2, an interesting Mg-ion battery anode. We found that a (1 1 0) facet is the most stable termination. Vacating a Mg2+ ion from the octahedral site is…

Mg$_3$Sb$_2$ is a promising thermoelectric material that consists of nontoxic and earth-abundant elements. We investigate metallic-atom diffusion in Mg$_3$Sb$_2$ by calculating the defect formation energy and the diffusion energy barrier…

Co-intercalation is a potential approach to influence the voltage and mobility with which cations insert in electrodes for energy storage devices. Combining a robust thermodynamic model with first-principles calculations, we present a…

Understanding transition metal atoms' intercalation and diffusion behavior in two-dimensional (2D) materials is essential for advancing their potential in spintronics and other emerging technologies. In this study, we used density…

Mg batteries with oxide cathodes have the potential to significantly surpass existing Li-ion technologies in terms of sustainability, abundance, and energy density. However, Mg intercalation at the cathode is often severely hampered by the…

Intercalation of alkali atoms within the lamellar transition metal dichalcogenides is a possible route toward a new generation of batteries. It is also a way to induce structural phase transitions authorizing the realization of optical and…

We present a comprehensive ab initio investigation on Mg$_3$Bi$_2$, a promising Mg-ion battery anode material with high rate capacity. Through combined DFT (PBE, HSE06) and $G_0W_0$ electronic structure calculations, we find that…

We present density-functional-theory calculations which provide a microscopic picture of the recombination-enhanced migration of interstitial Mg in GaN. We determine stable structures and migration pathways with accurate HSE approximation…

V$_2$O$_5$ is a promising battery electrode material that can intercalate not only Li, but also more abundant alkaline metals such as Na and K, and even multivalent ions such as Al, Ca, Cu, Mg, and Zn. V$_2$O$_5$ exhibits several different…

We have investigated Mg intercalation into orthorhombic V$_2$O$_5$, one of only three cathodes known to reversibly intercalate Mg ions. By calculating the ground state Mg$_x$V$_2$O$_5$ configurations and by developing a cluster expansion…

X-ray diffraction multipole refinements of single-crystalline Mg$_x$Al$_{1-x}$B$_2$ and polarization-dependent near-edge x-ray absorption fine structure at the B 1$s$ edge reveal a strongly anisotropic electronic structure. Comparing the…

The electronic ground states of transition-metal dichalcogenides are strongly shaped by reduced dimensionality, yet the properties of atomically thin layers remain difficult to probe due to their small size and environmental sensitivity.…

A major bottleneck for the development of Mg batteries is the identification of liquid electrolytes that are simultaneously compatible with the Mg-metal anode and high-voltage cathodes. One strategy to widen the stability windows of current…

Multi-valent (MV) battery architectures based on pairing a Mg metal anode with a high-voltage ($\sim$ 3 V) intercalation cathode offer a realistic design pathway toward significantly surpassing the energy storage performance of traditional…

The electrolyte intercalation mechanism facilitates the insertion/extraction of charge into the electrode material in rechargeable batteries. Aluminum fluoride (AlF$_{3}$) has been used as an electrolyte in rechargeable aluminum batteries…

The stable and metastable configurations of interstitial Mg in GaN and its migration energy barriers are studied from first-principles calculations. In addition to the conventional octahedral (O, global energy minimum) and tetrahedral (T,…

We present ab initio studies of structures, energetics, and diffusion properties of Mg in Si, Ge, and Sn diamond structures to evaluate their potential as insertion type anode materials for Mg batteries. We show that Si could provide the…

The crystal structure of MoS$_2$ with strong covalent bonds in plane and weak Van der Waals interactions out of plane gives rise to interesting properties for applications such as solid lubrication, optoelectronics, and catalysis, which can…

The kinetics of hydrogen absorption by magnesium bulk is affected by two main activated processes: the dissociation of the H$_2$ molecule and the diffusion of atomic H into the bulk. In order to have fast absorption kinetics both activated…

The discovery of two-dimensional electron gases (2DEGs) at the interface between two insulating complex oxides, such as LaAlO3 (LAO) or gamma-Al2O3 (GAO) epitaxially grown on SrTiO3 (STO) 1,2, provides an opportunity for developing…