Muneyuki Tsuda et al 2004 J. Phys.: Condens. Matter 16 S5721 doi:10.1088/0953-8984/16/48/035
Cyclohexane dehydrogenation catalyst design based on spin polarization effects
Muneyuki Tsuda1, Wilson Agerico Diño1,2,3, Susumu Watanabe1, Hiroshi Nakanishi1 and Hideaki Kasai1
Show affiliationsWe investigate and discuss spin polarization effects on cyclohexane (C6H12) 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 process where cyclohexane approaches a transition metal M (M: Ni and Pt), and determine the reaction paths from the calculated potential energy surfaces (PESs) for singlet cyclohexane/M and triplet cyclohexane/Ni systems. Unlike the singlet cyclohexane/Ni, no energy is required to separate cyclohexyl intermediate (C6H11) from the H–Ni system for the triplet cyclohexane/Ni. Our results suggest that the catalytic reactivity of spin-polarized Ni becomes close to that of Pt, which is considered to be, up to now, the best catalyst for cyclohexane dehydrogenation.
- PACS
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71.15.Mb Density functional theory, local density approximation, gradient and other corrections
82.65.+r Surface and interface chemistry; heterogeneous catalysis at surfaces
- Subjects
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Condensed matter: electrical, magnetic and optical
- Dates
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Issue 48 (8 December 2004)
Received 10 May 2004
Published 19 November 2004
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Cyclohexane dehydrogenation catalyst design based on spin polarization effects
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