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First principle calculations of transition metal oxide, AgAlO2, as active photocatalyst: sustainable alternative sources of energy

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Main Author: Ali Hussain, Reshak, Prof. Dr.
Other Authors: maalidph@yahoo.co.uk
Format: Article
Language:English
Published: Electrochemical Science Group (ESG) 2014
Subjects:
AgAlO2
DFT
mBJ
Photocatalyst
UV irradiation
Online Access:http://dspace.unimap.edu.my:80/dspace/handle/123456789/35390
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spelling my.unimap-353902014-06-11T10:31:30Z First principle calculations of transition metal oxide, AgAlO2, as active photocatalyst: sustainable alternative sources of energy Ali Hussain, Reshak, Prof. Dr. maalidph@yahoo.co.uk AgAlO2 DFT mBJ Photocatalyst UV irradiation Link to publisher's homepage at http://www.electrochemsci.org/ Electronic structure, optical properties and electronic charge density of transition metal oxide, AgAlO2 as active photocatalyst are calculated using full potential linearize augmented plane wave (FP-LAPW) method within LDA, GGA, EVGGA and mBJ. The band gap is found to be indirect. Band gap value obtained with mBJ (2.69 eV) show better agreement with the experimental ones (2.81 eV) than the previous theoretical values (1.16 eV). Bond lengths and angles of Ag-O and Al-O are calculated, and good agreement is found with the experimental values than the previous calculations. Bonds exhibit greater percentage of covalent nature than the ionic nature. The optical properties are calculated and analyzed. The calculated absorption coefficient agree well with the experiment that the compound have maximum absorption in the UV region and the tail of the absorption is extend till 413.0 nm. 2014-06-11T10:26:48Z 2014-06-11T10:26:48Z 2013 Article International Journal of Electrochemical Science, vol. 8(7), 2013, pages 9371-9383 1452-3981 http://www.electrochemsci.org/list13.htm#issue7 http://dspace.unimap.edu.my:80/dspace/handle/123456789/35390 en Electrochemical Science Group (ESG)
institution Universiti Malaysia Perlis
building UniMAP Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Perlis
content_source UniMAP Library Digital Repository
url_provider http://dspace.unimap.edu.my/
language English
topic AgAlO2
DFT
mBJ
Photocatalyst
UV irradiation
spellingShingle AgAlO2
DFT
mBJ
Photocatalyst
UV irradiation
Ali Hussain, Reshak, Prof. Dr.
First principle calculations of transition metal oxide, AgAlO2, as active photocatalyst: sustainable alternative sources of energy
description Link to publisher's homepage at http://www.electrochemsci.org/
author2 maalidph@yahoo.co.uk
author_facet maalidph@yahoo.co.uk
Ali Hussain, Reshak, Prof. Dr.
format Article
author Ali Hussain, Reshak, Prof. Dr.
author_sort Ali Hussain, Reshak, Prof. Dr.
title First principle calculations of transition metal oxide, AgAlO2, as active photocatalyst: sustainable alternative sources of energy
title_short First principle calculations of transition metal oxide, AgAlO2, as active photocatalyst: sustainable alternative sources of energy
title_full First principle calculations of transition metal oxide, AgAlO2, as active photocatalyst: sustainable alternative sources of energy
title_fullStr First principle calculations of transition metal oxide, AgAlO2, as active photocatalyst: sustainable alternative sources of energy
title_full_unstemmed First principle calculations of transition metal oxide, AgAlO2, as active photocatalyst: sustainable alternative sources of energy
title_sort first principle calculations of transition metal oxide, agalo2, as active photocatalyst: sustainable alternative sources of energy
publisher Electrochemical Science Group (ESG)
publishDate 2014
url http://dspace.unimap.edu.my:80/dspace/handle/123456789/35390
_version_ 1643797780625358848
score 13.222552

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