J. Belošević-Čavor

Hydrogen diffusion in MgH2 doped with Ti, Mn and Fe

Incorporation of suitable dopants in MgH2 is widely investigated as the way of improving hydrogen storage characteristics of this material. The catalytic role of transition metal dopants on hydrogen desorption from MgH2 is very promising, but further attention is required in order to optimize the experimental methods and design materials with desired properties. In this paper we investigate the role of Ti, Fe, and Mn on the transport properties of hydrogen in MgH2, which are marked as limiting factor in the effort to lower the hydrogen desorption temperature. Taking into account the lattice relaxation around the impurities, we consider a number of different diffusion paths in the pure and doped system. Using PAW DFT calculations in combination with the NEB method, we demonstrate that the diffusion of the most relevant positively charged hydrogen vacancy and negatively charged interstitial hydrogen atom is locally hindered by the presence of the impurity atoms.

Structure and electronic properties of Mo 3 Pt , MoPt 2 , and MoPt 3 : First-principles calculations

Ab initio calculations of the structural and electronic properties of

SEM and XRD Characterization of Ni-Hf Alloys at Low Hf Concentration

{\text{Mo}}_{3}\text{Pt}

Interstitial hydrogen in Laves phases – local electronic structure modifications from first-principles

,

Lowest Energy Structures and Electronic Properties of Small Molybdenum Clusters

{\text{MoPt}}_{2}

Nature of Magnetism in the HfCo2 Laves Phase

, and

Site preference and lattice relaxation around 4d and 5d refractory elements in Ni3Al

{\text{MoPt}}_{3}

Local and electronic structure around Ga in CdTe: evidence of DX- and A-centers.

are presented. In particular, the enthalpy of formation of the investigated intermetallics is considered and their bonding properties, as obtained from the atoms in molecules theory, are analyzed. The results are discussed in view of the potential application of these systems as cathode materials in the process of electrocatalytic production of hydrogen. Our calculations predict

Magnetism of the Compounds in the Hf-Co Phase System

{\text{MoPt}}_{3}

Influence of Annealing on Structure and Magnetic Properties of Laves Phase HfFe2

to be the best catalyst, which is in agreement with experimental trends.