Katarina Batalović

Vinča Institute of Nuclear Sciences | VIN · Department of Nuclear and Plasma Physics

Mg2FeH6 is a promising hydrogen storage material with one of the highest volumetric hydrogen density among the known hydrogen storage materials. However, its complicated synthesis and high temperature of hydrogen desorption limit wider applications. In this paper we study the influence of transition metal (Ni, Co, Mn) doping on the structural, elec...

The kinetics of hydrogen absorption in Zr alloys containing Nb and Ta admixtures (10 wt%Nb, 12 wt%Ta and 10 wt%Nb&12 wt%Ta) is addressed. Hydrogen absorption is measured in the temperature range 400–700 °C at hydrogen pressure 1 bar using the volumetric method, and a kinetic analysis is performed to determine the mechanisms and rates of hydrogen ab...

Nitrogen-doped TiO2 (N-TiO2) is considered as one of the most promising materials for various photocatalytic applications, while noble metals Pd and Pt are known as good catalysts for hydrogen evolution. This work focuses on the determination of structural and electronic modifications of N-TiO2, achieved by noble metal deposition at the surface, as...

The hydrogen storage potential of TiNi-based shape memory alloys is an attractive but experimentally challenging issue. We employ the FP (L)APW+lo method, based on the density functional theory (DFT), in order to address the electronic structure of the low-temperature, martensitic phase of Ti0.67Zr0.33Ni and its hydrides. Further, the thermodynamic...

The interaction between hydrogen and magnesium holds significant importance across various applications such as hydrogen storage, tunable optical devices and energy conversion technologies. This review provides an in-depth analysis of the intricate interactions between magnesium and hydrogen, highlighting pivotal findings from atomistic simulations...

Mining for base metals and some critical raw materials is associated with acid, sulphate, and metal-rich waters (AMD). At the points where these waters are accumulated or discharged, the secondary minerals are precipitated, mostly iron-oxyhydroxides, forming characteristic orange sediments toxic to the environment. The sediment or sludge is prone t...

In light of the escalating environmental concerns regarding pesticide accumulation, it is imperative to devise efficient strategies for their removal. Among the various options, activated carbons have emerged as promising candidates for adsorptive pesticide removal due to their many advantages, such as large surface area, well-developed porosity, a...

The development of novel materials for hydrogen storage and conversion applications is expected to facilitate the transition to clean energy. In particular, near-ambient hydrogen storage, thermal energy storage, and lithium conversion electrodes are selected in this study as the applications for which the development of novel Mg-containing material...

The increasing usage of pesticides to boost food production inevitably leads to their presence in food samples, requiring the development of efficient methods for their removal. Here, we show that carefully tuned viscose-derived activated carbon fibers can be used for malathion and chlorpyrifos removal from liquid samples, even in complex matrices...

Hydride formation in metals is a widely studied and applied phenomenon necessary to transition to clean energy solutions and various technological applications. We focus on three perspective applications of these materials, namely near-ambient hydrogen storage, hydrogen storage compressor materials, and alkali metal conversion electrodes, to demons...

Theoretical tools or structure–property relations that enable the prediction of metal hydrides are of enormous interest in developing new hydrogen storage materials. Density functional theory (DFT) is one such approach that provides accurate hydride formation energies, which, if complemented with vibrational zero‐point energy and other contribution...

Mendeley Data, V1, doi: 10.17632/4tpmdzxtf6.1

One of the key properties determining metal hydride applicability in energy storage and energy conversion is the enthalpy of hydride formation. Theoretical tools or structure-property relations which enable prediction of this and other properties of metal hydrides are therefore of huge interest toward the development of new materials. Density funct...

AlH3 has been considered for a long time as a hydrogen storage material with suitable gravimetric and volumetric density for practical applications. Among eight AlH3 polymorphs observed so far, in this work we focus our attention on an investigation of the effects of various metal dopants in α- and β-AlH3, to perceive a way of enhancing them. Subst...

Accurate prediction of reversible metal hydride formation enthalpy is one of the key requirements for a rapid design of new hydrogen storage and nickel-metal-hydride battery materials. In the last decades, DFT (density functional theory) approach showed good predictive potential for the ground state properties and accurate energies of hydride forma...

LiAlH4 is a promising material for hydrogen storage, having the theoretical gravimetric density of 10.6 wt% H2. In order to decrease the temperature where hydrogen is released, we investigated the catalytic influence of Fe2O3 on LiAlH4 dehydrogenation, as a model case for understanding the effects transition oxide additives have in the catalysis pr...

In pursuit of the ideal photocatalyst, a cheap and stable semiconductor TiO2 is considered a quality selection if one were able to reduce its band gap and decrease the recombination rate of charge carriers. The approach that offers such improvements for energy conversion applications is the modification of TiO2 with nitrogen and noble metals. Howev...

This review deals with the destabilization methods for improvement of storage properties of metal hydrides. Both theoretical and experimental approaches were used to point out the influence of various types of defects on structure and stability of hydrides. As a case study, Mg, and Ni based hydrides has been investigated. Theoretical studies, mainl...

Stability, magnetic properties, electric field gradients and hyperfine fields of YCo5Hx compounds were investigated by using DFT based calculations. Two computational approaches were employed in the study-ultrasoft pseudopotentials with plane waves and all-electron FP(L)APW + lo method. It was found that H atoms prefer off-centered or centered octa...

AlH3 polymorphs (α-, β-, γ-) are highly promising materials for hydrogen storage and hydride electronics applications. Given the recent developments in the synthesis and hydrogen desorption approaches, here presented detailed comparison study of three AlH3 polymorphs (α-, β-, γ-) is aimed to explain and potentially guide the improvements in applica...

Bismuth ferrite (BiFeO3) is one of the most studied multiferroic system with a large number of published articles. This is mainly because BiFeO3 material possesses both ferromagnetic and ferroelectric properties observed at room temperature, which opens great possibility for industrial and technological applications. Well-crystallized single-crysta...

Thermodynamics of hydride formation is one of the key properties of metal-hydrogen system and determines its applicability. Therefore, numerous researches are focused on the use of first-principles calculations as the predictive tool when investigating the stability of the hydrides. In this paper we use density functional theory to address two-step...

The role of Ti, Fe, and Mn on H diffusion in MgH2 is studied by DFT calculations using the PW91 generalized gradient functional on a 71 atom 2 x 2 x 3 supercell of rutile-type MgH2 in which one Mg host atom is replaced by the dopant.

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 desir...

Understanding the microscopic aspect of the hydride formation process provides an insight into the experimentally observed properties of prospective hydrogen storage materials. In this paper, we have studied the local structural and electronic modifications induced by hydrogen absorption in cubic C15 Laves phases AB2 (A = Zr; B = Cr, Mn, Ni), as we...

The kinetics of hydrogen absorption in Zr-based alloys Zr–2.5Nb, Zr–10Nb, Zr–2.5Nb–3Ta and Zr–10Nb–12Ta have been investigated in the temperature range 673–973 K at 1 bar hydrogen pressure. The improvement in hydrogen kinetics and a slight decrease of maximal amount of hydrogen absorbed were observed upon cycling. The rate determining steps are as...

Intermetallic compound TiFe, known for its hydrogen storage applications, is modified by substituting iron by nickel and related changes of properties and applicability of the obtained compounds are studied. Samples TiFe1−xNix (x = 0.2–0.6) are synthesized by melt-spinning and their crystal structure, desorption characteristics and electronic struc...

The hydrogenation properties of HfNi and Hf2Ni7 intermetallics were investigated at the constant pressure of 1 bar and in the temperature ranges 373–573 K for HfNi and 323–473 K for Hf2Ni7. The kinetic parameters, rate constants and activation energies of the absorption processes were determined. Maximal hydrogen absorption, i.e., number of hydroge...

Ab initio calculations of the structural, electronic and thermodynamic properties of Hf2Ni, HfNi, HfNi2 and HfNi5 are presented. Using all-electron augmented plane waves plus local orbitals (APW+lo) method the relative stability of the selected compounds was determined by calculating their enthalpies of formation and cohesive energies. In addition,...

Hydrogen induced modifications to the structural, electronic and bonding properties of HfNi are investigated by performing first principles calculations. The full-potential linearized augmented plane waves (FP-LAPW) code based on the density functional theory (DFT) was used. The charge transfer and bonding between the constituent atoms is examined...