Enhanced catalytic activity of α-Fe2O3 with the adsorption of gases for ammonia synthesis

Ab initio density functional theory employed to study the adsorption of hydrogen and nitrogen gas molecule on the α-Fe2O3 (111) surface for ammonia synthesis. The calculated adsorption energy is-4.70kcal/mol,-4.60kcal/mol,-4.38kcal/mol and-3.77kcal/mol for different orientations of adsorbed gas mole...

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Bibliographic Details
Main Authors: Qureshi, S., Yahya, N., Kait, C.F., Alqasem, B., ur Rehman, Z., Irfan, M.
Format: Article
Published: Trans Tech Publications Ltd 2017
Online Access:https://www.scopus.com/inward/record.uri?eid=2-s2.0-85002374067&doi=10.4028%2fwww.scientific.net%2fMSF.880.15&partnerID=40&md5=f41ede30e16e3ecf0617bde36bc19821
http://eprints.utp.edu.my/20313/
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