原子与分子物理学报2012，Vol.29Issue(3)：488-492,5.DOI:10.3969/j.issn.1000-0364.2012.03.019
单壁碳纳米管储氢的第一原理分子动力学模拟
Theoretical study of hydrogen adsorption in single-walled carbon nanotubes by first principles molecular dynamics method
摘要
Abstract
Adsorption of hydrogen molecules in finite chiral single-walled carbon nanotubes (SWCNTs) was presented using the first-principles plane-wave pseudopotential molecular dynamics simulations method. The hydrogen storages of different diameter nanotubes were studied. The simulation results of hydrogen storage in SWCNTs show that: (1) When the physisorption happens, the H2 can adsorb in both the cavity of tube and the crevice between tubes. The hydrogen adsorption energy of SWCNTs inner is all higher than that outside of the tube, but the intact H2 molecules can't go through the tube wall and enter tube inner. (2) When the chemisorption happens, the hydrogen adsorption first appears at the edge of SWCNTs. C atoms bonded with H atoms result in the structural deformation in parts of tube wall and tension of SWCNTs would aggrandize with the increment of the C—H bonds > so the system is unsteady. (3) Along with the increment of the diameter, the difference of hydrogen adsorption capability between the inside and outside of each SWCNT drops off.关键词
单壁碳纳米管/储氢/物理吸附/化学吸附/第一性原理分子动力学Key words
single-walled carbon nanotube/hydrogen storage/physisorption/chemisorption/first princi ples molecular dynamics分类
化学化工引用本文复制引用
王丽莉,王朝阳,唐永建,冯建鸿..单壁碳纳米管储氢的第一原理分子动力学模拟[J].原子与分子物理学报,2012,29(3):488-492,5.基金项目
中物院科学技术发展基金重点课题(2009A0302020) （2009A0302020）
