Cyclohexane dehydrogenation catalyst design based on spin polarization effects

• Main Authors: Tsuda, Muneyuki, Diño, Wilson Agerico, Watanabe, Susumu, Nakanishi, Hiroshi, Kasai, Hideaki
• 格式: text
• 出版: Animo Repository 2004
• 主題: Catalysts; Potential energy surfaces; Transition metals; Light absorption; Contamination (Technology); Density functionals; Physics
• 在線閱讀: https://animorepository.dlsu.edu.ph/faculty_research/3807; https://animorepository.dlsu.edu.ph/context/faculty_research/article/4809/type/native/viewcontent/035.html
• 機構: De La Salle University

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...