Functionalised hybrid Poly(ether ether ketone) containing MnO2: Investigation of operative conditions for hydrogen sorption

A composite material synthesis, based on Manganese oxide (MnO₂) anchored to a functionalized polymeric matrix, was optimized. For this investigation two different MnO₂ loadings were selected (16 and 80 wt%) in order to understand the relation between the oxide content, chemical-physical characteristic and the H₂ sorption properties. SEM, XRD were carried out and the obtained results were correlated to the H₂ sorption/desorption characterizations by Sievert apparatus.From these measurements at 50 °C/40 bar, the sample containing 16 wt% of metal oxide content has revealed a low H₂ sorption capability (0,04 wt%), while the 80 wt% sample showed a very high H₂ storage value (3 wt%). A short sorption/desorption cycles were carried out and a good reversibility was revealed.A modelling study, ab-initio Density Functional Theory (DFT) calculations, was carried out. The starting unit cell was MnO₂ while Mn₂₄O₄₈ was considered as a supercell. The number of H atoms was gradually increased and desorption energy was calculated. Desorption energy starts from 366 kJ/mol and decreases by increasing the number of H atoms. For the experimental H₂ sorption value (1,7 wt%) it was calculated the number of the respective H atoms (36) and the corresponding desorption energy (150 kJ/mol).