Theoretical Insight into Catalytic Propane Dehydrogenation on Ni(111)

• المؤلفون الرئيسيون: Tinnakorn Saelee, Supawadee Namuangruk, Nawee Kungwan, Anchalee Junkaew
• التنسيق: دورية
• منشور في: 2018
• الموضوعات: Chemistry; Energy; Materials Science
• الوصول للمادة أونلاين: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85049872694&origin=inward; http://cmuir.cmu.ac.th/jspui/handle/6653943832/58446

© 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...