A Potential Hydrogen-Storage Media: C2H4 and C5H5 Molecules Doped with Rare Earth Atoms

作者：Lei Hong-Wen; Zhang Hong^*; Gong Min; Wu Wei-Dong

来源：Chinese Physics Letters, 2012, 29(12): 126801.

DOI：10.1088/0256-307X/29/12/126801

• 1ST-PRINCIPLES
• C-60

Using first-principles calculations, we predict that a single C2H4 or C5H5 molecule can form a stable complex with two rare earth metals such as La, Eu, and Ho. The La2C2H4 complex then absorbs up to sixteen hydrogen molecules, reaching a gravimetric storage capacity of 9.5wt% by adding a rare-earth metal atom, The results show that Eu-4f electrons have little impact on the hydrogen adsorption. The nature of bonding between Eu and H-2 is due to the hybridization of Eu-5d with the H-1s orbital.

• 出版日期2012-12
• 单位中国工程物理研究院; 中国工程物理研究院激光聚变研究中心; 四川大学