Cyclohexane Dehydrogenation Process Design Using Ni - Spin Polarization Effects -
Cyclohexane Dehydrogenation Process Design Using Ni - Spin Polarization Effects -
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利用 Ni 的环己烷脱氢工艺设计 - 自旋极化效应 -
DOI：
10.1380/ejssnt.2004.200
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发表时间：
2004
影响因子：
0.7
通讯作者：
H. Kasai
中科院分区：
文献类型：
--
作者：
M. Tsuda;W. Diño;Susumu Watanabe;H. Nakanishi;H. Kasai
采用基于密度泛函理论（DFT）的总能量计算方法，研究和讨论了Ni原子对环己烷（C6 H12）脱氢反应的自旋极化效应.我们考虑的过程中环己烷接近镍原子，并确定从计算的势能面（PES）的单重态和三重态系统的反应路径。单重态和三重态环己烷的C-H键解离过程几乎相同。在与Ni原子相互作用后，Ni原子从环己烷中吸引H原子，并形成H-Ni键。随着C-H键断裂，环己基中间体（C6 H11）与Ni原子分离。然而，对于三重态系统，由于上自旋电子之间的排斥，不需要能量来将环己基从H-Ni系统中分离，这是由上自旋电子从Ni原子转移到C原子引起的。这表明Ni原子的磁性有利于环己烷脱氢反应的进行。[DOI：10.1380/ejssnt.2004.200]
We investigate and discuss spin polarization effects on cyclohexane (C6H12) dehydrogenation with a Ni atom, by performing total energy calculations based on the density functional theory (DFT). We consider the process where cyclohexane approaches the Ni atom, and determine the reaction paths from the calculated potential energy surfaces (PESs) for singlet and triplet systems. The C-H bond dissociation processes of the cyclohexane for both singlet and triplet systems are almost the same. After interacting with the Ni atom, the Ni atom draws an H atom from the cyclohexane, and an H-Ni bond is formed. With the C-H bond broken, cyclohexyl intermediate (C6H11) separates from the Ni atom. For the triplet system, however, no energy is required to separate the cyclohexyl from the H-Ni system due to the repulsion between up-spin electrons, resulting from the up-spin electron transfer from the Ni atom to the C atom. Therefore, it indicates that the magnetic properties of the Ni atom are favorable for the cyclohexane dehydrogenation. [DOI: 10.1380/ejssnt.2004.200]