Cyclohexane dehydrogenation catalyst design based on spin polarization effects

• المؤلفون الرئيسيون: Tsuda, Muneyuki, Diño, Wilson Agerico, Watanabe, Susumu, Nakanishi, Hiroshi, Kasai, Hideaki
• التنسيق: text
• منشور في: Animo Repository 2004
• الموضوعات: Catalysts; Potential energy surfaces; Transition metals; Light absorption; Contamination (Technology); Density functionals; Physics
• الوصول للمادة أونلاين: https://animorepository.dlsu.edu.ph/faculty_research/3807; https://animorepository.dlsu.edu.ph/context/faculty_research/article/4809/type/native/viewcontent/035.html

We investigate and discuss spin polarization effects on cyclohexane (C 6H12) dehydrogenation using a Ni atom as a test catalyst, by performing total energy calculations based on the density functional theory (DFT). We compare the results with those of the well known catalyst Pt. We consider the proc...