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

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).