| 袁江,魏红伟,罗静,杨剑,韦肖飞.Cl对LiAlH4解氢性能影响的第一性原理研究[J].材料导报,2016,30(6):141-144, 149 |
| Cl对LiAlH4解氢性能影响的第一性原理研究 |
| First-principles Study of Dehydrogenation Properties of LiAlH4 Doped by Cl |
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| DOI：10.11896/j.issn.1005-023X.2016.06.034 |
| 中文关键词: LiAlH4 Cl 结构稳定性 解氢性能 |
| 英文关键词: LiAlH4, Cl, structural stability, dehydrogenation properties |
| 基金项目:国家高技术研究发展计划(863)重点项目(2012AA111802)；湖南省自然科学基金(09JJ3088)；张家界航空工业职业技术学院资助项目(ZJJKT2014-008) 袁江:1978年生,硕士,副教授,研究方向为新能源材料计算与设计理论 E-mail:57121076@QQ.com |
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| 中文摘要: |
| 采用基于密度泛函理论的第一性原理方法,计算了LiAlH4-Cl体系的晶体与电子结构及稳定性能。计算生成焓发现,Cl-均可替代LiAlH4晶体结构中不同位置的H原子、[AlH4]单元体及占间隙位,其占位难易程度从易到难依次为:间隙位＞H2位＞H4位＞H3位＞H1位＞[AlH4]单元体。H原子解离能的计算发现:在Cl-替代[AlH4]单元和占据间隙位时,LiAlH4体系的结构稳定性变差,对应体系的放氢能力提高。其中,Cl-占据间隙位时,其对应体系放氢能力最强。费米能级附近能隙ΔEH-L值变小,对应体系的结构稳定性降低,是提高LiAlH4体系放氢能力的根本原因。 |
| 英文摘要: |
| Based on the first-principles density functional theory, the crystal of LiAlH4-Cl system and electro-nic structure and stable performance were calculated. It is found that Cl atom can replace H atoms in different positions, [AlH4] and vacancy of the LiAlH4 crystal structure. The site preference of the ternary additions in LiAlH4 alloy from easy to difficult is vacancy bits> H2 bits > H4 bits > H3 bits > H1 bits > [AlH4] bits. The dissociation energy of H atom show that:when Cl atom substituted [AlH4] and occupied vacancy, there were some changes on structural stability, and befit to improve the dehydrogenating properties of the system. The system had strongest hydrogen release ability when Cl atoms occupied interstitial sites. Improve LiAlH4 system put the root cause of the hydrogen capacity:Near the Fermi level energy ΔEH-L gap value decreased, the structure stability of the corresponding system reduced. |
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