Metal clusters decoration of Borophene nanostructures with enhanced Hydrogen adsorption and release properties

The present proposal titled “Metal clusters decoration of Borophene nanostructures with enhanced Hydrogen adsorption and release properties”, hereafter referred as HYBORON will aim at the synthesis of Borophene (BPH) and decoration with metallic nanoparticles. BPH will be fabricated in different nanostructures from mono to multilayer and from nanotubes to clusters, and will be combined with metallic clusters and thin films deposited on Si wafers. On these systems we shall perform microscopy (STM and TEM) and spectroscopy studies ( electrons, Raman) also at synchrotron radiation laboratories. Spectroscopic measurements will be cross checked to ab-initio calculations of density of states close to the Fermi Edge of the as-grown materials. The aim will be to prove the predicted outperforming BPH -Ti physisorption action able to adsorb H2 molecules through the exposure to surfaces of well defined crystallographic orientation by a fraction larger than 10%, while few tens of meV binding energy will guarantee such molecules to be released under heating at ambient pressure. From such a system the hydrogen storage applications will greatly benefit surpassing the targets envisaged by United States Dept. of Energy on gravimetric density (4.5 wt% ) and volumetric capacity (30g/L) in automotive applications. The project will be conveniently divided in 5 workpackages (WP) : 1) CVD borophene will be deposited on substrates coated with Al or other metal films and decorated by Ti nanostructures. 2) Reversely, functionalized substrates by deposition of metallic clusters will be coated by BPH few layers deposited on the differently oriented crystalline facets. 3) The third WP will be dedicated to the variable temperature STM microscopy with the aim to achieve, especially in the case of the 2D single layer-BPH the atomic resolution and fundamental interaction of B with metal atoms, in close connection with High resolution TEM at the UNIMORE laboratory. 4) Fourth WP will be dedicated to spectroscopy in-situ study of H2 dosed as-grown nanocluster samples and will include spectro-microscopy characterization making use of synchrotron radiation facilities. 5) The fifth WP will be in charge of the close comparison between photoemission, Auger and Raman experimental results with the calculations of the formation energy values obtainable from structural chemistry simulation, using density functional methods. Furthermore, the calculations will confirm the structural model obtained from the microscopy studies. The results will be able to confirm the physisorption/chemisorption action of the material, the diffusion coefficients and binding energies of the system before and after H uptake and put it in relation with the calculated density of states.