Collision of hydrogen molecules interacting with two grapheme sheets

• Main Authors: Malivuk-Gak Dragana, Nježić Saša
• Format: Article
• Language: English
• Published: Savez inženjera i tehničara Srbije 2017-01-01
• Series: Tehnika
• Subjects: graphene; Lennard - Jones potential; hydrogen storage; simulation
• Online Access: http://scindeks-clanci.ceon.rs/data/pdf/0040-2176/2017/0040-21761702167M.pdf

It have been performed the computational experiments with two hydrogen molecules and two graphene sheets. Hydrogen - hydrogen and hydrogen - carbon interactions are described by Lennard - Jones potential. Equations of motion of the wave packet centre are solved numerically. The initial molecule velocity was determined by temperature and collisions occur in central point between two sheets. The molecules after collision stay near or get far away of graphene sheets. Then one can find what temperatures, graphene sheet sizes and their distances are favourable for hydrogen storage. It is found that quantum corrections of the molecule classical trajectories are not significant here. Those investigations of possibility of hydrogen storage by physisorption are of interest for improvement of the fuel cell systems. The main disadvantages of computational experiments are: (1) it cannot compute with very large number of C atoms, (2) it is assumed that carbon atoms are placed always in their equilibrium positions and (3) the changes of wave packet width are not considered.