Theoretical Insight into Catalytic Propane Dehydrogenation on Ni(111)

• DOI: 10.1021/acs.jpcc.8b03939
• Publication Date: 2018-06-15T14:54:21Z
• Authors: Tinnakorn Saelee; Supawadee Namuangruk; Nawee Kungwan; Anchalee Junkaew
• Keywords: Propane; Chemisorption; Propene

Here, propane dehydrogenation (PDH) to propylene and side reactions, namely, cracking deep on Ni(111) surface, have been theoretically investigated by density functional theory calculation. On the basis of adsorption energies, is physisorbed whereas exhibits chemisorption supported electronic charge results. In PDH reaction, possible pathways can occur via two intermediates, i.e., 1-propyl 2-propyl. Our results suggest that reaction through intermediate both kinetically thermodynamically more favorable than another pathway. The C–C bond during process difficult C–H activation because higher energy barrier cracking. However, preferable after PDH, owing strong resulting in low selectivity production. This work suggests has superior activity toward PDH; however, enhancement desorption required improve its selectivity. understanding molecular level from this useful for designing developing better Ni-based catalysts terms conversion propylene.