Studies of Hydrogen Adsorption and Relaxation on Graphenes Using Molecular Dynamics Simulations

• Main Authors: Jian-Yuan Lo, 羅健原
• Other Authors: Te-Hua Fang
• Format: Others
• Language: zh-TW
• Online Access: http://ndltd.ncl.edu.tw/handle/kayz3v

碩士 === 國立高雄應用科技大學 === 機械與精密工程研究所 === 100 === The adsorption of hydrogen on graphenes and a three-dimensional pillared graphene structure under various environments is studied using molecular dynamics simulations. Lennard-Jones potential is used for hydrogen-carbon and hydrogen-hydrogen respectively. The effects of temperature, pressure, and the geometric structure of graphenes and pillared graphene are evaluated in terms of molecular trajectories, binding energy, binding force, and gravimetric hydrogen storage capacity (HSC). The simulation results show that the amount of the hydrogen adsorption decreases as the temperature increase and gap decrease. The gravimetric hydrogen storage capacity (HSC) is only slightly improved by increasing the CNT diameter. Relaxation of hydrogen along with gap increases. A low temperature, a high pressure, and a large gap between graphene sheets maximize the hydrogen storage capacity.