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DFT investigations of hydrogen stora...

Wang, Gang.

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DFT investigations of hydrogen storage materials.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	DFT investigations of hydrogen storage materials./
作者:	Wang, Gang.
出版者:	Ann Arbor : ProQuest Dissertations & Theses, : 2016,
面頁冊數:	174 p.
附註:	Source: Dissertation Abstracts International, Volume: 78-05(E), Section: B.
Contained By:	Dissertation Abstracts International78-05B(E).
標題:	Physics. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=10169176
ISBN:	9781369233919

DFT investigations of hydrogen storage materials.
Wang, Gang.

DFT investigations of hydrogen storage materials. - Ann Arbor : ProQuest Dissertations & Theses, 2016 - 174 p.

Source: Dissertation Abstracts International, Volume: 78-05(E), Section: B.

Thesis (Ph.D.)--Missouri University of Science and Technology, 2016.

Hydrogen serves as a promising new energy source having no pollution and abundant on earth. However the most difficult problem of applying hydrogen is to store it effectively and safely, which is smartly resolved by attempting to keep hydrogen in some metal hydrides to reach a high hydrogen density in a safe way. There are several promising metal hydrides, the thermodynamic and chemical properties of which are to be investigated in this dissertation. Sodium alanate (NaAlH4) is one of the promising metal hydrides with high hydrogen storage capacity around 7.4 wt. % and relatively low decomposition temperature of around 100 °C with proper catalyst.

ISBN: 9781369233919Subjects--Topical Terms:

516296
Physics.

DFT investigations of hydrogen storage materials.
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300 $a 174 p.
500 $a Source: Dissertation Abstracts International, Volume: 78-05(E), Section: B.
500 $a Advisers: Eric H. Majzoub; Julia E. Medvedeva.
502 $a Thesis (Ph.D.)--Missouri University of Science and Technology, 2016.
520 $a Hydrogen serves as a promising new energy source having no pollution and abundant on earth. However the most difficult problem of applying hydrogen is to store it effectively and safely, which is smartly resolved by attempting to keep hydrogen in some metal hydrides to reach a high hydrogen density in a safe way. There are several promising metal hydrides, the thermodynamic and chemical properties of which are to be investigated in this dissertation. Sodium alanate (NaAlH4) is one of the promising metal hydrides with high hydrogen storage capacity around 7.4 wt. % and relatively low decomposition temperature of around 100 °C with proper catalyst.
520 $a Sodium hydride is a product of the decomposition of NaAlH4 that may affect the dynamics of NaAlH4. The two materials with oxygen contamination such as OH- may influence the kinetics of the dehydriding/rehydriding processes. Thus the solid solubility of OH - groups (NaOH) in NaAlH4 and NaH is studied theoretically by DFT calculations.
520 $a Magnesium boride [Mg(BH4)2] is has higher hydrogen capacity about 14.9 wt. % and the decomposition temparture of around 250 °C. However one flaw restraining its application is that some polyboron compounds like MgB12H12 preventing from further release of hydrogen. Adding some transition metals that form magnesium transition metal ternary borohydride [MgaTMb(BH4)c] may simply the decomposition process to release hydrogen with ternary borides (MgaTMbBc). The search for the probable ternary borides and the corresponding pseudo phase diagrams as well as the decomposition thermodynamics are performed using DFT calculations and GCLP method to present some possible candidates.
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