eprintid: 4841
rev_number: 2
eprint_status: archive
userid: 1
dir: disk0/00/00/48/41
datestamp: 2023-11-09 16:16:33
lastmod: 2023-11-09 16:16:33
status_changed: 2023-11-09 15:59:38
type: article
metadata_visibility: show
creators_name: Salam, M.A.
creators_name: Abdullah, B.
creators_name: Sufian, S.
title: Hydrogenated microstructure and its hydrogenation properties: A density functional theory study
ispublished: pub
keywords: Density functional theory studies; Hydrogenation properties
note: cited By 1
abstract: 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.
date: 2014
publisher: Hindawi Publishing Corporation
official_url: https://www.scopus.com/inward/record.uri?eid=2-s2.0-84908374028&doi=10.1155%2f2014%2f749804&partnerID=40&md5=046bbafc405e3974aa41cb46f0d23a3a
id_number: 10.1155/2014/749804
full_text_status: none
publication: Journal of Nanomaterials
volume: 2014
refereed: TRUE
issn: 16874110
citation:   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.   ISSN 16874110