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

• 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/
• Institution: Universiti Teknologi Petronas

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...