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Hydrogen sorption properties of Ti-Zr hydride doped NaAlH_4
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作者 庄鹏辉 刘晓鹏 +3 位作者 李志念 王树茂 蒋利军 李华玲 《中国有色金属学会会刊:英文版》 CSCD 2007年第A02期985-988,共4页
The as-prepared Ti-Zr hydride powder is used as dopant to improve hydrogen storage properties of NaAlH4 upon mechanical milling under argon atmosphere. The as-milled sample is investigated by X-ray diffraction(XRD),sc... The as-prepared Ti-Zr hydride powder is used as dopant to improve hydrogen storage properties of NaAlH4 upon mechanical milling under argon atmosphere. The as-milled sample is investigated by X-ray diffraction(XRD),scanning electron microscopy(SEM) and Sievert's technology test. It is observed that Ti-Zr hydride doped NaAlH4 discharges 2.7% and 4.0%(mass fraction) of hydrogen in 40 min and 11 h at 160 ℃,respectively,and keeps its reversible dehydrogenation capacity at 4.0%(mass fraction) after 10 hydrogenation/dehydrogenation cycles. These results show the Ti-Zr hydride doped NaAlH4 has good reversible hydrogen storage capacity and kinetics. XRD and SEM investigations also show that the doped Ti-Zr hydride uniformly distributes in NaAlH4 substrate and keeps stable during the hydrogenation/dehydrogenation cycle,indicating that Ti-Zr hydride plays the main surface-catalytic role on improving reversible hydrogen storage properties of NaAlH4. 展开更多
关键词 储氢合金 铝氧化钠 钛-锆氢化物掺杂 储氢性能
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金属原子(Li,A1,Ti)掺杂对MgH2(001)表面脱氢性能影响的第一性原理研究 被引量:1
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作者 朱玥 王福合 《能源科学发展(中英文版)》 2015年第1期20-23,共4页
本文运用了基于密度泛函理论的第一性原理分别计算了Li,A1,Ti原子在MgH2(001)表面掺杂后,对体系脱氢性能的影响。通过对形成能的分析:A1原子易替代Mg原子,Li原子易占据间隙位置,Ti均可。基于总能量和电子结构的计算,发现这三... 本文运用了基于密度泛函理论的第一性原理分别计算了Li,A1,Ti原子在MgH2(001)表面掺杂后,对体系脱氢性能的影响。通过对形成能的分析:A1原子易替代Mg原子,Li原子易占据间隙位置,Ti均可。基于总能量和电子结构的计算,发现这三种掺杂原子对体系的脱氢均有促进作用。尤其是Li原子掺杂时,体系拥有最低的脱氢能。其原因是金属掺杂减弱了Mg-H键的强度。 展开更多
关键词 第一性原理 氢化镁 表面 掺杂 脱氢
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