Hydrogenated microstructure and its hydrogenation properties: A density functional theory study

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...

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Main Authors: Salam, M.A., Abdullah, B., Sufian, S.
Format: Article
Institution: Universiti Teknologi Petronas
Record Id / ISBN-0: utp-eprints.32035 /
Published: Hindawi Publishing Corporation 2014
Online Access: https://www.scopus.com/inward/record.uri?eid=2-s2.0-84908374028&doi=10.1155%2f2014%2f749804&partnerID=40&md5=046bbafc405e3974aa41cb46f0d23a3a
http://eprints.utp.edu.my/32035/
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spelling utp-eprints.320352022-03-29T04:33:04Z Hydrogenated microstructure and its hydrogenation properties: A density functional theory study Salam, M.A. Abdullah, B. Sufian, S. 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. © 2014 M. Abdus Salam et al. Hindawi Publishing Corporation 2014 Article NonPeerReviewed https://www.scopus.com/inward/record.uri?eid=2-s2.0-84908374028&doi=10.1155%2f2014%2f749804&partnerID=40&md5=046bbafc405e3974aa41cb46f0d23a3a Salam, M.A. and Abdullah, B. and Sufian, S. (2014) Hydrogenated microstructure and its hydrogenation properties: A density functional theory study. Journal of Nanomaterials, 2014 . http://eprints.utp.edu.my/32035/
institution Universiti Teknologi Petronas
collection UTP Institutional Repository
description 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. © 2014 M. Abdus Salam et al.
format Article
author Salam, M.A.
Abdullah, B.
Sufian, S.
spellingShingle Salam, M.A.
Abdullah, B.
Sufian, S.
Hydrogenated microstructure and its hydrogenation properties: A density functional theory study
author_sort Salam, M.A.
title Hydrogenated microstructure and its hydrogenation properties: A density functional theory study
title_short Hydrogenated microstructure and its hydrogenation properties: A density functional theory study
title_full Hydrogenated microstructure and its hydrogenation properties: A density functional theory study
title_fullStr Hydrogenated microstructure and its hydrogenation properties: A density functional theory study
title_full_unstemmed Hydrogenated microstructure and its hydrogenation properties: A density functional theory study
title_sort hydrogenated microstructure and its hydrogenation properties: a density functional theory study
publisher Hindawi Publishing Corporation
publishDate 2014
url https://www.scopus.com/inward/record.uri?eid=2-s2.0-84908374028&doi=10.1155%2f2014%2f749804&partnerID=40&md5=046bbafc405e3974aa41cb46f0d23a3a
http://eprints.utp.edu.my/32035/
_version_ 1741197677495844864
score 11.62408

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