The role of V2 O5 on the dehydrogenation and hydrogenation in magnesium hydride: An ab initio study

Du, Aijun, Smith, Sean C., Yao, Xiangdong, Chenghua Sun, Li, Li and Lu, Chaoqing (2008) The role of V2 O5 on the dehydrogenation and hydrogenation in magnesium hydride: An ab initio study. Applied Physics Letters, 92 16: 163106.1-163106.3. doi:10.1063/1.2916828

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Author Du, Aijun
Smith, Sean C.
Yao, Xiangdong
Chenghua Sun
Li, Li
Lu, Chaoqing
Title The role of V2 O5 on the dehydrogenation and hydrogenation in magnesium hydride: An ab initio study
Formatted title
The Role of V205 on the dehydrogenation and hydrogenation in magnesium hydride: An ab initio study
Journal name Applied Physics Letters   Check publisher's open access policy
ISSN 0003-6951
1077-3118
Publication date 2008-04-23
Year available 2008
Sub-type Article (original research)
DOI 10.1063/1.2916828
Open Access Status File (Publisher version)
Volume 92
Issue 16
Start page 163106.1
End page 163106.3
Total pages 3
Editor Nghi Q. Lam
Place of publication College Park, MD, United States
Publisher Amercian Institute of Physics
Language eng
Subject 080110 Simulation and Modelling
850606 Hydrogen Storage
01 Mathematical Sciences
02 Physical Sciences
09 Engineering
Abstract Ab initio density functional theory calculations are performed to study the experimentally observed catalytic role of V2O5 in the recycling of hydrogen in magnesium hydride. We find that the Mg–H bond length becomes elongated when MgH2 clusters are positioned on single, two, and three coordinated oxygen sites (O1, O2, and O3) on the V2O5(001) surface. Molecular hydrogen is predicted to spontaneously form at the hole site on the V2O5(001) surface. Additionally, the activation barrier for the dissociation of hydrogen on V-doped Mg(0001) surface is 0.20 eV, which is only of that on pure Mg(0001) surface. Our results indicate that oxygen sites on the V2O5(001) surface and the V dopant in Mg may be important facilitators for dehydrogenation and rehydrogenation, respectively. The understanding gained here will aid in the rational design and development of Mg-based hydrogen storage materials. ©2008 American Institute of Physics
Keyword Physics, Applied
Physics
PHYSICS, APPLIED
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ
Additional Notes Article number 163106

 
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