Related papers: Carbon-induced ionocovalence in MgH2 storage mater…
We report data on the Hall coefficient (RH) of the carbon substituted Mg(B1-xCx)2 single crystals with x in the range from 0 to 0.1. The temperature dependences of RH obtained for the substituted crystals differ systematically at low…
Magnesium hydride has great potential as a solid hydrogen (H) storage material because of its high H storage capacity of 7.6 wt%. However, its slow hydrogenation and dehydrogenation kinetics and the high temperature of 300 $^\circ$C…
We report here the magneto-transport properties of the newly synthesized Heusler compound Cr2NiGa which crystallizes in a disordered cubic B2 structure belonging to Pm-3m space group. The sample is found to be paramagnetic down to 2 K with…
The influence of the oxygen segregation into Mg-B-O inclusions (which are oxygen enriched as compared to the matrix material) and the formation of boron enriched phases (with near MgB12 composition) in MgB2 structure on pinning in magnesium…
Hydrogen is a promising energy carrier that can push forward the energy transition because of its high energy density (142 MJ kg-1), variety of potential sources, low weight and low environmental impact, but its storage for automotive…
The subcarbides B12C3 and B13C2 known for their abrasive properties, can be structurally considered as carbon inserted rhombohedral alpha-B12 and expressed as B12{C-C-C} and B12(C-B-C). Using density functional theory DFT computations, the…
In order to overcome the disadvantages of MgH2 towards its applications in on-board hydrogen storage, first principle calculations have been performed for Ti (2+, 3+, and 4+) substituted MgH2. Our calculated enthalpy of formation and H site…
We report that the ternary MgB2-xCx compounds adopt an isostructural AlB2-type hexagonal structure in a relatively small range of nominal carbon concentration, x<0.1. The lattice parameter a decreases almost linearly with increasing carbon…
The electronic properties of the carbon substituted MgB$_2$ single crystals are reported. The carbon substitution drops T$_c$ below 2 K. In-plane resistivity shows a remarkable increase in residual resistivity by C-substitution, while the…
We use ab initio density functional calculations to study hydrogen-induced disintegration of single- and multi-wall carbon fullerenes and nanotubes. Our results indicate that hydrogen atoms preferentially chemisorb along lines in sp2 bonded…
We examine the behaviour of hydrogen ions, atoms and molecules in alpha-boron using density functional calculations. Hydrogen behaves as a negative-U centre, with positive H ions preferring to sit off-center on inter-layer bonds and…
This study comprehensively examined the structural, electronic, electrochemical, and energy storage properties of boron-vacancy induced porous boron nitride monolayers (BN:VB) as multifunctional materials, anodes for MIBs and H2 storage…
Hydrogen technology is set to be a key energy alternative for mitigating pollution and reducing CO$_2$ emissions. However, the current storage mechanism of hydrogen molecules in carbon fibre tanks detracts from the fuel economy of hydrogen…
We have used first-principles methods to investigate how metal atoms dispersed in the interlayer space of graphitic materials affect their hydrogen-binding properties. We have considered ideal stage-one metal-intercalated graphites of…
Complex light metal hydrides possess many properties which make them attractive as a storage medium for hydrogen, but typically, catalysts are required to lower the hydrogen desorption temperature and to facilitate hydrogen uptake in the…
Growth of carbon substituted magnesium diboride Mg(B1-xCx)2 single crystals with 0<x<0.15 is reported and the structural, transport, and magnetization data are presented. The superconducting transition temperature decreases monotonically…
Incorporation of organic molecules into the lattice of inorganic crystalline hosts is a common phenomenon in biomineralization, and has been shown to alter various properties of the crystalline host. Taking this phenomenon as our source of…
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…
The influence of 30 keV He$^+$ ion irradiation on structural, electronic and magnetic properties of Co$_2$MnSi thin films with B2 order was investigated. It was found, that irradiation with light ions can improve the local chemical order.…
The electrical resistivity $\rho$ and upper critical field $H_{c2}$ were measured in MgB$_2$ disordered by nuclear reactor neutrons. We found that superconducting temperature $T_c$ decreases under irradiation from 40 to 5 K. Despite strong…