Hydrogenated Microstructure and Its Hydrogenation Properties: A Density Functional Theory Study
Joint Authors
Sufian, Suriati
Salam, M. Abdus
Abdullah, Bawadi
Source
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-7, 7 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-10-13
Country of Publication
Egypt
No. of Pages
7
Main Subjects
Abstract EN
The relationship between microstructure and hydrogenation properties of the mixed metals has been investigated via different spectroscopic techniques and the density functional theory (DFT).
FESEM and TEM analyses demonstrated the nano-grains of Mg2NiH4 and MgH2 on the hydrogenated microstructure of the adsorbents that were confirmed by using XPS analysis technique.
SAED pattern of hydrogenated metals attributed the polycrystalline nature of mixed metals and ensured the hydrogenation to Mg2NiH4 and MgH2 compounds.
Flower-like rough surface of mixed metals showed high hydrogenation capacity.
The density functional theory (DFT) predicted hydrogenation properties; enthalpy and entropy changes of hydrogenated microstructure of MgH2 and Mg2NiH4 are −62.90 kJ/mol, −158 J/mol·K and −52.78 kJ/mol, −166 J/mol·K, respectively.
The investigation corresponds to the hydrogen adsorption feasibility, reversible range hydrogenation thermodynamics, and hydrogen desorption energy of 54.72 kJ/mol.
DFT predicted IR band for MgH2 and Mg2NiH4 attributed hydrogen saturation on metal surfaces.
American Psychological Association (APA)
Salam, M. Abdus& Abdullah, Bawadi& Sufian, Suriati. 2014. Hydrogenated Microstructure and Its Hydrogenation Properties: A Density Functional Theory Study. Journal of Nanomaterials،Vol. 2014, no. 2014, pp.1-7.
https://search.emarefa.net/detail/BIM-1041863
Modern Language Association (MLA)
Salam, M. Abdus…[et al.]. Hydrogenated Microstructure and Its Hydrogenation Properties: A Density Functional Theory Study. Journal of Nanomaterials No. 2014 (2014), pp.1-7.
https://search.emarefa.net/detail/BIM-1041863
American Medical Association (AMA)
Salam, M. Abdus& Abdullah, Bawadi& Sufian, Suriati. Hydrogenated Microstructure and Its Hydrogenation Properties: A Density Functional Theory Study. Journal of Nanomaterials. 2014. Vol. 2014, no. 2014, pp.1-7.
https://search.emarefa.net/detail/BIM-1041863
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1041863