Theoretical Insight into Catalytic Propane Dehydrogenation on Ni(111)

© 2018 American Chemical Society. Here, propane dehydrogenation (PDH) to propylene and side reactions, namely, cracking and deep dehydrogenation on Ni(111) surface, have been theoretically investigated by density functional theory calculation. On the basis of adsorption energies, propane is physisor...

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Main Authors: Tinnakorn Saelee, Supawadee Namuangruk, Nawee Kungwan, Anchalee Junkaew
Format: Journal
Published: 2018
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http://cmuir.cmu.ac.th/jspui/handle/6653943832/58446
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Institution: Chiang Mai University
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spelling th-cmuir.6653943832-584462018-09-05T04:31:04Z Theoretical Insight into Catalytic Propane Dehydrogenation on Ni(111) Tinnakorn Saelee Supawadee Namuangruk Nawee Kungwan Anchalee Junkaew Chemistry Energy Materials Science © 2018 American Chemical Society. Here, propane dehydrogenation (PDH) to propylene and side reactions, namely, cracking and deep dehydrogenation on Ni(111) surface, have been theoretically investigated by density functional theory calculation. On the basis of adsorption energies, propane is physisorbed on Ni(111) surface, whereas propylene exhibits chemisorption supported by electronic charge results. In the PDH reaction, possible pathways can occur via two possible intermediates, i.e., 1-propyl and 2-propyl. Our results suggest that PDH reaction through 1-propyl intermediate is both kinetically and thermodynamically more favorable than another pathway. The C-C bond cracking during PDH process is more difficult to occur than the C-H activation reaction because of higher energy barrier of the C-C bond cracking. However, deep dehydrogenation is the preferable process after PDH, owing to the strong adsorption of propylene on Ni(111) surface, resulting in low selectivity of propylene production. This work suggests that Ni(111) has superior activity toward PDH; however, the enhancement of propylene desorption is required to improve its selectivity. The understanding in molecular level from this work is useful for designing and developing better Ni-based catalysts in terms of activity and selectivity for propane conversion to propylene. 2018-09-05T04:24:11Z 2018-09-05T04:24:11Z 2018-07-05 Journal 19327455 19327447 2-s2.0-85049872694 10.1021/acs.jpcc.8b03939 https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85049872694&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/58446
institution Chiang Mai University
building Chiang Mai University Library
country Thailand
collection CMU Intellectual Repository
topic Chemistry
Energy
Materials Science
spellingShingle Chemistry
Energy
Materials Science
Tinnakorn Saelee
Supawadee Namuangruk
Nawee Kungwan
Anchalee Junkaew
Theoretical Insight into Catalytic Propane Dehydrogenation on Ni(111)
description © 2018 American Chemical Society. Here, propane dehydrogenation (PDH) to propylene and side reactions, namely, cracking and deep dehydrogenation on Ni(111) surface, have been theoretically investigated by density functional theory calculation. On the basis of adsorption energies, propane is physisorbed on Ni(111) surface, whereas propylene exhibits chemisorption supported by electronic charge results. In the PDH reaction, possible pathways can occur via two possible intermediates, i.e., 1-propyl and 2-propyl. Our results suggest that PDH reaction through 1-propyl intermediate is both kinetically and thermodynamically more favorable than another pathway. The C-C bond cracking during PDH process is more difficult to occur than the C-H activation reaction because of higher energy barrier of the C-C bond cracking. However, deep dehydrogenation is the preferable process after PDH, owing to the strong adsorption of propylene on Ni(111) surface, resulting in low selectivity of propylene production. This work suggests that Ni(111) has superior activity toward PDH; however, the enhancement of propylene desorption is required to improve its selectivity. The understanding in molecular level from this work is useful for designing and developing better Ni-based catalysts in terms of activity and selectivity for propane conversion to propylene.
format Journal
author Tinnakorn Saelee
Supawadee Namuangruk
Nawee Kungwan
Anchalee Junkaew
author_facet Tinnakorn Saelee
Supawadee Namuangruk
Nawee Kungwan
Anchalee Junkaew
author_sort Tinnakorn Saelee
title Theoretical Insight into Catalytic Propane Dehydrogenation on Ni(111)
title_short Theoretical Insight into Catalytic Propane Dehydrogenation on Ni(111)
title_full Theoretical Insight into Catalytic Propane Dehydrogenation on Ni(111)
title_fullStr Theoretical Insight into Catalytic Propane Dehydrogenation on Ni(111)
title_full_unstemmed Theoretical Insight into Catalytic Propane Dehydrogenation on Ni(111)
title_sort theoretical insight into catalytic propane dehydrogenation on ni(111)
publishDate 2018
url https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85049872694&origin=inward
http://cmuir.cmu.ac.th/jspui/handle/6653943832/58446
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