期刊论文

Zhang, Jian(zj4343@126.com)

中文

中国有色金属学报

1004-0609

2015

25

9

2464-2470

10.19476/j.ysxb.1004.0609.2015.09.019

国家自然科学基金资助项目（51401036） 湖南省自然科学基金资助项目（14JJ3086） 能源高效清洁利用湖南省重点实验室开放基金资助项目（2015NGQ005）

本校为第一且通讯机构

选取石墨与石墨烯两种碳材料作为掺杂剂,采用机械球磨方法分别制备纯MgH_2、MgH_2-10%石墨(质量分数)及MgH_2-10%石墨烯3种储氢体系,并结合XRD、SEM、DSC-TG实验表征手段与具有原子尺度模拟能力的第一性原理计算方法,研究碳材料掺杂对MgH_2释氢性能的影响及其微观机理。结果表明:微量石墨与石墨烯的掺杂使得MgH_2释氢温度得到降低,相比之下,石墨烯掺杂效果较为明显,其掺杂致使MgH_2初始释氢温度降低近33℃。此外,石墨与石墨烯掺杂均有助于抑制球磨过程中颗粒的团聚,起到结构限域的作用,促进MgH_2快速释氢。第一性原理计算表明,碳材料掺杂改善MgH_2释氢性能的内在原因在于其掺杂削弱了Mg-H间的键...

The pure MgH2, MgH2-10% graphite (mass fraction) and MgH2-10% graphene hydrogen storage systems were prepared by mechanical ball-milling technology with two kinds of carbon materials such as graphite and graphene as the dopants. Using the XRD, SEM, DSC-TG experimental testing methods in combination with the first-principle calculations with the atomic scale simulation ability, the influence of carbon materials doping on the dehydrogenation properties of MgH2 and the micro-mechanism were investigated. The results show that the doping of a little...