镁碳球磨过程中甲烷生成原因的分析
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摘要
以充氢球磨法制备镁碳复合储氢材料。气相色谱(GC)测试表明,球磨后有CH_4生成,X射线衍射(XRD)分析表明,金属镁与微晶碳球磨后会形成Mg_2C_3,随着球磨时间的增加,H与进入Mg晶格中的C原子结合生成CH_4使得材料中的Mg_2C_3消失。第一性原理计算表明,当MgH_2(001)晶面出现C原子时,晶格中的H原子会与C原子作用形成C-H键,最终生成CH_4。
Mg-based hydrogen storage material was prepared by reactive ball-milling under hydrogen atmosphere. Gas chromatography( GC) shows that CH_4 can be formed during milling. X-ray diffraction( XRD) shows that Mg_2C_3 can be formed after the milling of magnesium and crystalline carbon. With the increase of milling time,H can react with C atoms,which migrate into magnesium crystal and form CH_4 making Mg_2C_3disappear. First principles calculation results show that the adsorbed C atom on MgH_2 can combine with H to form CH_4.
Mg-based hydrogen storage material was prepared by reactive ball-milling under hydrogen atmosphere. Gas chromatography( GC) shows that CH_4 can be formed during milling. X-ray diffraction( XRD) shows that Mg_2C_3 can be formed after the milling of magnesium and crystalline carbon. With the increase of milling time,H can react with C atoms,which migrate into magnesium crystal and form CH_4 making Mg_2C_3disappear. First principles calculation results show that the adsorbed C atom on MgH_2 can combine with H to form CH_4.
引文
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