中国物理B ›› 2009, Vol. 18 ›› Issue (1): 357-362.doi: 10.1088/1674-1056/18/1/058
• 8000 CROSSDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇 下一篇
倪美燕, 王贤龙, 曾雉
Ni Mei-Yan(倪美燕), Wang Xian-Long(王贤龙), and Zeng Zhi(曾雉)†
摘要: Adsorption of hydrogen molecules on an Ni-doped (8,0) single-walled carbon nanotube (SWNT) is investigated by using first-principles density functional calculations. The result shows that a single Ni atom adsorbed on the bridge site of the tube could cannot dissociate the H2, however it can chemisorb three H2 at most, with the average binding energy per H2 suitable for the hydrogen storage at the room temperature. More H2 would physisorb around an Ni atom weakly. As for the SWNT with an Ni dimer adsorbed, we find that when the H2 approaches the Ni--Ni bond, it dissociates without overcoming any barrier and makes bonds with Ni atom.
中图分类号: (Ab initio calculations of adsorbate structure and reactions)