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Theoretical Reaction Mechanism for Ammonia Synthesis

In this paper, reaction mechanism of ammonia synthesis is studied using Density Functional Theory method. A model reaction mechanism is chosen from the literature and simulation is carried out for each elementary steps. For this job, Optimization and Frequency calculation were carried out. The outpu...

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Main Author: Mohamad, Nurul Alia
Format: Final Year Project
Language:English
Published: IRC 2015
Subjects:
TP Chemical technology
Online Access:http://utpedia.utp.edu.my/16268/1/FYP2_SEP15_DISSERTATION_15607.pdf
http://utpedia.utp.edu.my/16268/
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spelling my-utp-utpedia.162682017-01-25T09:35:03Z http://utpedia.utp.edu.my/16268/ Theoretical Reaction Mechanism for Ammonia Synthesis Mohamad, Nurul Alia TP Chemical technology In this paper, reaction mechanism of ammonia synthesis is studied using Density Functional Theory method. A model reaction mechanism is chosen from the literature and simulation is carried out for each elementary steps. For this job, Optimization and Frequency calculation were carried out. The output file from frequency calculation generated thermochemical data which is required to calculate the reaction energy and the reaction rate in order to determine the raction mechanism for ammonia synthesis and the rate-limiting step IRC 2015-09 Final Year Project NonPeerReviewed application/pdf en http://utpedia.utp.edu.my/16268/1/FYP2_SEP15_DISSERTATION_15607.pdf Mohamad, Nurul Alia (2015) Theoretical Reaction Mechanism for Ammonia Synthesis. IRC, Universiti Teknologi PETRONAS. (Unpublished)
institution Universiti Teknologi Petronas
building UTP Resource Centre
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Teknologi Petronas
content_source UTP Electronic and Digitized Intellectual Asset
url_provider http://utpedia.utp.edu.my/
language English
topic TP Chemical technology
spellingShingle TP Chemical technology
Mohamad, Nurul Alia
Theoretical Reaction Mechanism for Ammonia Synthesis
description In this paper, reaction mechanism of ammonia synthesis is studied using Density Functional Theory method. A model reaction mechanism is chosen from the literature and simulation is carried out for each elementary steps. For this job, Optimization and Frequency calculation were carried out. The output file from frequency calculation generated thermochemical data which is required to calculate the reaction energy and the reaction rate in order to determine the raction mechanism for ammonia synthesis and the rate-limiting step
format Final Year Project
author Mohamad, Nurul Alia
author_facet Mohamad, Nurul Alia
author_sort Mohamad, Nurul Alia
title Theoretical Reaction Mechanism for Ammonia Synthesis
title_short Theoretical Reaction Mechanism for Ammonia Synthesis
title_full Theoretical Reaction Mechanism for Ammonia Synthesis
title_fullStr Theoretical Reaction Mechanism for Ammonia Synthesis
title_full_unstemmed Theoretical Reaction Mechanism for Ammonia Synthesis
title_sort theoretical reaction mechanism for ammonia synthesis
publisher IRC
publishDate 2015
url http://utpedia.utp.edu.my/16268/1/FYP2_SEP15_DISSERTATION_15607.pdf
http://utpedia.utp.edu.my/16268/
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score 13.211869

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