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The influence of microstructure on thermoelectricity is increasingly recognized. Approaches for microstructural engineering can hence be exploited to enhance thermoelectric performance, particularly through manipulating crystalline defects,…
The behaviors of hydrogen (H) in MAX phase material Ti3SiC2 have been investigated using first-principles method. We show that a single H atom prefers to stay 1.01 {\AA} down of the Si vacancy with solution energy of about -4.07 eV,…
Hydrogen absorption significantly alters the mechanical properties of steel. However, absorbed hydrogen also influences its electronic and magneto-structural properties, helping to interpret how hydrogen is incorporated. This study…
Hydrogen as a fuel can be stored safely with high volumetric density in metals. It can, however, also be detrimental to metals causing embrittlement. Understanding fundamental behavior of hydrogen at atomic scale is key to improve the…
The physicochemical behavior of elements and compounds is heavily altered by high pressure. The occurrence of pressure-induced reactions and phase transitions can be revealed by crystal structure prediction approaches. In this work, we…
C$_2$H is one of the first radicals to be detected in the interstellar medium. Its higher rotational transitions have recently become available with the Herschel Space Observatory. We aim to constrain the physical parameters of the C$_2$H…
We report the serendipitous discovery of a faint (M_UV > -12.2), low-metallicity (Z ~ 0.02 Zsun), ionizing source (dubbed T2c) with a spectroscopic redshift of z=6.146. T2c is part of a larger structure amplified by the Hubble Frontier…
(2D) lateral heterostructures (LH) combining Ti$_2$C and Ta$_2$C MXenes were investigated by means of first-principles calculations. Our structural and elastic properties calculations show that the lateral Ti$_2$C/Ta$_2$C heterostructure…
Usually the ions of a particular element in solids are in positive or negative oxidation states, depending upon the chemical environment. It is highly unusual for an atom having both positive as well as negative oxidation states…
By performing density functional theory-based calculations, we investigate how hydrogen atom interacts with the surfaces of monolayer PbI2 and how one and two side hydrogenation modify its structural, electronic, and magnetic properties.…
Mg batteries utilizing a Mg metal anode with a high-voltage intercalation cathode define a potential pathway toward energy storage with high energy density. However, the realization of Mg batteries is plagued by the instability of existing…
Nanocomposites comprising of high surface area adsorption materials and nanosized transition metals have emerged as a promising strategy for hydrogen storage application due to their inherent ability to store atomic and molecular forms of…
The enhancement of the critical current density (Jc(H)) of carbon and nano-SiC doped MgB2 is presented and compared. The upper critical field (Hc2) being determined from resistivity under magnetic field experiments is though improved for…
The effect of external static charging on borophenes - 2D boron crystals - is investigated by using first principles calculations. The influence of the excess negative charge on the stability of the 2D structures is examined using a very…
The efficiency of silicon solar cells gradually decreases in various environments, with humidity being a key factor contributing to this decline through moisture-induced degradation (MID) involving multiple mechanisms including encapsulant…
Functionalities in crystalline materials are determined by 3-dimensional collective interactions of atoms. The confinement of dimensionality in condensed matter provides an exotic research direction to understand the interaction of atoms,…
Room-temperature superconductivity was recently discovered in carbonaceous sulfur hydride (C-S-H) close to 3\,Mbar. We report significant differences in the superconducting response of C-S-H, with a maximum $T_{C}$ of 191(1)\,K, below a…
The current energy transition imposes a rapid implementation of energy storage systems with high energy density and eminent regeneration and cycling efficiency. Metal hydrides are potential candidates for generalized energy storage, when…
With 1.85 billion tons produced per year, steel is the most important material class in terms of volume and environmental impact. While steel is a sustainability enabler, for instance through lightweight design, magnetic devices, and…
This study uses the density functional theory (DFT) approach with GGA-PBE to assess the effect of substituting alkali metals in Rb$_{2}$CaH and Cs-doped Rb$_{2}$CaH$_{4}$ on their hydrogen storage potential. To address the challenges…