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陈玉红,何开宙,张梅玲,元丽华,张材荣.金属原子(Li/K)掺杂对NaMgH3体系放氢性能影响的理论研究[J].稀有金属材料与工程(英文),2018,47(1):157~161.[Chen Yuhong,He Kaizhou,Zhang Meiling,Yuan Lihua,Zhang Cairong.Theoretical study on the Dehydrogenation from NaMgH3 by Metal(Li/K) Doping[J].Rare Metal Materials and Engineering,2018,47(1):157~161.]
Theoretical study on the Dehydrogenation from NaMgH3 by Metal(Li/K) Doping
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Received:October 27, 2016  Revised:December 20, 2016
Key words: NaMgH3  First Principle  Dopant  Formation enthalpy  Reaction enthalpy
Foundation item:国家自然科学基金(No.51562022)、省部共建有色金属先进加工与再利用国家重点实验室开放基金(No.SKLAB02014004)、甘肃省高校基本科研业务费项目(No.05-0342)和NSFC-广东联合基金(第2期)超级计算科学应用研究专项资助。
Author NameAffiliationE-mail
Chen Yuhong School of Science,Lanzhou University of Technology chenyh@lut.cn 
He Kaizhou School of Science,Lanzhou University of Technology  
Zhang Meiling School of Science,Lanzhou University of Technology  
Yuan Lihua School of Science,Lanzhou University of Technology  
Zhang Cairong School of Science,Lanzhou University of Technology  
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      The electronic structure and dehydrogenation properties of NaMgH3 and metal(Li/K) substitution for parts of Na have been investigated using the density functional theory. Further calculations of reaction enthalpies along four possible dehydrogenation reaction pathways indicate that reaction pathway 5 is the most realistic ones. The Li doping in NaMgH3 decreases the value of reaction enthalpy and improves thermodynamic properties, but the K substitution has little impact on ones. The electronic densities of states and the mulliken population analysis show that Li doping is of benefit to releasing H because of decreasing the contribution of H to the valence band and weakening the interaction between Li and H. The different Li doping contents of reaction enthalpies are investigated indicate that with the increase of Li contents the structure present more excellent thermodynamic properties. But the Li substitution contents is less than 50.00%.