Electronic structure calculations of bulk hydrides and metal surfaces are performed with the idea to better understand hydrogen-metal interactions, as a part of research aimed at finding new hydrogen storage materials.

Within DFT we calculate the enthalpy of hydride formation and influence of hydrogen on structural and bonding characteristics in host metal. Also, our research in this field includes determination of the preferred adsorption sites for hydrogen adsorption and investigation of the catalytic effects of surface modification of metals with transition metals on this process.

For example: electric field gradient. . .

Even though most scientific research conducted these days is focused on obtaining only practical solutions, fundamental research is equally, extremely important, because, in time, appropriate fundamental research leads to an appropriate application.

Parameter that is easily calculated and obtained from various nuclear methods is, for example electric field gradient (EFG), or asymmetry parameter. Microscopic properties of materials can be studied in details when this parameter is obtained with appropriate computer software. In our group, for the calculation and analysis of hyperfine interaction parameters in solid state materials we use Wien2k. EFG directly depends on the charge distribution around observed nucleus, nearest neighbor distance and their distribution. That is why investigation of electron density from Wien2k can lead to knowledge of desired physical properties.

Absolute value and sign of the induced EFG depends on the concentration of hydrogen, or for example the interstitial site that has been occupied, if interstitial hydrides are in question. Therefore, dependence of the EFG value and sign, on the hydrogen concentration can be used to study the distribution of hydrogen in the host lattice, charge distribution and transfer among constituent atoms, as well as the type of bonding involved. Also we can obtain the electron density graphs to visualize changes that occurred in electronic structure after the hydrogen implementation.