Hydrogen adsorption on Ce/BNNT systems: A DFT study

作者：Zhang, Zhi-Wei; Zheng, Wei-Tao; Jiang, Qing^*

来源：International Journal of Hydrogen Energy, 2012, 37(6): 5090-5099.

DOI：10.1016/j.ijhydene.2011.12.036

• Hydrogen storage
• Density functional calculations
• Boron nitride
• Cerium
• Adsorption
• Doped

The adsorption of H-2 on Ce-doped boron nitride nanotubes (BNNT) is investigated by using density functional theory. For the Ce/BNNT system, it is found that Ce preferentially occupies the hollow site over the BN hexagon. The results indicate that seven H-2 per Ce can be adsorbed and 5.68 wt% H-2 can be stored in Ce-3/BNNT system. Among nanotubes doped with metals, Ce exhibits the most favorable hydrogen adsorption characteristics in terms of the adsorption energy and the uptake capacity. Both hybridization of the Ce-5d orbital with the H-is orbital and the polarization of the H-2 molecules contribute to the hydrogen adsorption. Ce clustering can be suppressed by preferential binding of Ce atoms on BNNT, which denotes that BNNT as a hydrogen storage substrate is better than CNT due to its heteropolar binding nature.

• 出版日期2012-3
• 单位吉林大学