Theoretical Insight into Catalytic Propane Dehydrogenation on Ni(111)

• Main Authors: Tinnakorn Saelee, Supawadee Namuangruk, Nawee Kungwan, Anchalee Junkaew
• Format: Journal
• Published: 2018
• Subjects: Chemistry; Energy; Materials Science
• Online Access: 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

© 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...