Cyclohexane dehydrogenation catalyst design based on spin polarization effects

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...

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Bibliographic Details
Main Authors: Tsuda, Muneyuki, Diño, Wilson Agerico, Watanabe, Susumu, Nakanishi, Hiroshi, Kasai, Hideaki
Format: text
Published: Animo Repository 2004
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Online Access:https://animorepository.dlsu.edu.ph/faculty_research/3807
https://animorepository.dlsu.edu.ph/context/faculty_research/article/4809/type/native/viewcontent/035.html
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Institution: De La Salle University