Density Functional Theory Study of Hydrogen Spillover Storage on Metals/Boron-Doped Graphene Surface
| Autor: | Po-Jung Lai, 賴柏融 |
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| Rok vydání: | 2013 |
| Druh dokumentu: | 學位論文 ; thesis |
| Popis: | 101 The safe and convenient hydrogen storage is a crucial target in the transition to a hydrogen-based energy economy. Target values of hydrogen storage that must be achieved for critical parameters in such a system have been proposed by the US Department of Energy. In this work, we investigate the hydrogen adsorption, diffusion, and desorption on different metal decorated boron-doped graphene by performing density functional theory calculations. Here we considered two cases: one is the boron doped graphene decorated with Ni-Pd-Co and another one is decorated with Ni-Ti-Mg. In each case, these three kinds of metals are arranged with high, medium and less hydrogen adsorption energies. The metal with largest hydrogen adsorption energy plays a vital role as hydrogen adsorption part; while the metal with smallest hydrogen adsorption energy is suitable for hydrogen release part. Then we investigate the hydrogen storage capacity of these metal decorated boron-doped graphene via spill over mechanism and the calculated results show that the hydrogen diffusion energy barrier can be greatly decreased when the metal has maximum hydrogen coverage and hydrogen desorption on metals/boron-doped graphene is easier compared to desorption on pristine graphene. We found that hydrogen gravimetric capacity can reach up to 6.4% for double side of metals/boron-doped graphene. Hence, the design of metals/boron-doped graphene is a promising material in hydrogen storage with facile hydrogen spillover process and high hydrogen capacity. |
| Databáze: | Networked Digital Library of Theses & Dissertations |
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