COMPUTATIONAL DETERMINATION OF REACTION MECHANISM OF CYCLOHEXENE DEHYDROGENATION ON COAL
In the development of hydrogen application in fuel cells, there are many inventions in the field of hydrogen production and storage. Based on previous research, hydrogen can be produced through dehydrogenation of cyclohexene with anthracite coal as catalyst. This research focused on mechanism...
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| Format: | Final Project |
| Language: | Indonesia |
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| Online Access: | https://digilib.itb.ac.id/gdl/view/71539 |
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| Institution: | Institut Teknologi Bandung |
| Language: | Indonesia |
| Summary: | In the development of hydrogen application in fuel cells, there are many inventions in the
field of hydrogen production and storage. Based on previous research, hydrogen can be
produced through dehydrogenation of cyclohexene with anthracite coal as catalyst. This
research focused on mechanism of that reaction. The mechanism was studied
computationally, involving two models of coal active sites, i.e. armchair and zigzag. The
entire computations were based on unrestricted Hartree-Fock (UHF) method with basis set of
6-31G(d). From the calculations, the monoradical path were proposed as the most
energetically favorable path for armchair model, and the biradical path were proposed for
zigzag model. The two reaction paths were suspected to have approximately equal
probability to occur because of their small difference in activation energy. Some influences
to mechanisms that arise from different active site models were discussed.
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