微孔对单壁纳米碳管储氢性能的影响  

Effect of micropore on hydrogen adsorption of single walled carbon nanotubes

作　　者：郑宏[1] 王绍青[1] 成会明[1] 

机构地区：[1]沈阳材料科学国家(联合)实验室,中国科学院金属研究所,沈阳110016

出　　处：《物理学报》2005年第10期4852-4856,共5页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:50025204);国家自然科学基金青年项目(批准号:90406012);国家重大基础研究规划项目(批准号:G2000026403和G2000067104)资助的课题.~~

摘　　要：用巨正则蒙特卡罗分子模拟方法研究了单壁纳米碳管中的微孔即单壁纳米碳管基本孔-内管腔和管间孔对单壁纳米碳管储氢性能的影响.与低温下氮气吸附实验结果的比较发现单壁纳米碳管的内管腔是吸附的主要位置.分析单壁纳米碳管内管腔中吸附势的叠加和利用效率,发现管径为2nm左右时单壁纳米碳管内管腔的储氢容量最高.当单壁纳米碳管阵列的管间距增加时,单壁纳米碳管的管间孔也会成为有效的氢吸附位.Using grand canonical ensemble Monte Carlo method, the effect of micropores, mainly the hollow cores of single-walled carbon nanotubes（SWNTs） and the interstitial channel among SWNTs, on the hydrogen adsorption of SWNTs was studied. Comparing with experimental observations, it was found that the hollow cores of SWNTs are the dominant sites for hydrogen adsorption,The overlap and efficiency of the adsorption potential inside a SWNT were analyzed, and it was found that the hydrogen adsorption capacity of the SWNTs is improved when the diameter of the SWNTs is around 2nm. The calculation also showed that the interstitial channel among SWNTs can become effective sites for hydrogen adsorption when the gap between two SWNTs increases.

关 键 词：Monte CARLO方法 单壁纳米碳管 储氢 微孔 储氢性能 纳米碳管阵列 利用效率 吸附实验 模拟方法 

分 类 号：TB383[一般工业技术—材料科学与工程] TG139.7[金属学及工艺—合金]