Adsorption of hydrogen on novel Pt-doped BN nanotube: A density functional theory study

详细信息    查看全文

• 作者：Xi Mao Li ; Wei Quan Tian ; Xu-Ri Huang ; Chia-Chung Sun ; Lei Jiang
• 关键词：Pt-doped BN nanotube ; Density functional theory ; Hydrogen storage ; Binding energy ; Conductivity
• 刊名：Journal of Molecular Structure: THEOCHEM
• 出版年：2009
• 出版时间：15 May 2009
• 年：2009
• 卷：901
• 期：1-3
• 页码：103-109
• 全文大小：723 K

文摘

Novel Pt-doped armchair (5, 5) single-walled BN nanotubes (BNNTs) have been studied within density functional theory (DFT). The Pt atom protrudes to the exterior of the sidewall and favors attack from an approaching molecule. The smaller energy gap for the Pt-doped BNNTs implies that their conductivity is higher than that of the pristine BNNT. The DFT predictions suggest a strong affinity of the Pt atom in BNNT towards hydrogen molecules. The binding energies of H₂ with Pt-doped BNNTs are in the optimal range for hydrogen storage. Up to two H₂ can be partially dissociated with weak chemisorption, which improves the hydrogen storage capacity.