期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 122, 期 26, 页码 14678-14690出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.8b03939
关键词
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资金
- Thailand Graduate Institute of Science and Technology (TGIST) [SCA-CO-2559-2292-TH]
- Graduate School, Chiang Mai University
- Thailand Research Fund [RSA6180080, RSA6180044]
- Computational Chemistry Laboratory, Department of Chemistry, Faculty of Science, Chiang Mai University
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.
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