[Published online Journal of Computer Chemistry, Japan Vol.19, 151-153, by J-STAGE]
<Title:> Ni-ZSM-5によるメタノール酸化反応の理論的研究
<Author(s):> 田中 靖也, Mahyuddin Muhammad Haris, 塩田 淑仁, 吉澤 一成
<Corresponding author E-Mill:> s.tanaka(at)ms.ifoc.kyushu-u.ac.jp
<Abstract:> Ni-ZSM-5 is a promising catalyst for the conversion of methane to methanol. In many methane oxidation catalysts, the problem is that the oxidation reaction continues after methane oxidation (over-oxidation). The ease of over-oxidation is an important factor in evaluating the performance of methane oxidation catalysts. In the present study, we performed density functional theory (DFT) calculation to evaluate the two reaction pathways for the oxidation of methanol to formaldehyde by Ni-ZSM-5. DFT calculations indicated that the activation energies for the C-H bond cleavage are more than 40 kcal/mol in the reaction pathways. After methane oxidation the second step reaction corresponding to the methanol oxidation by [Ni-O-Ni]2+ is unlikely to occur.
<Keywords:> Keyword Methanol, Formaldehyde, Over-oxidation, Ni-ZSM-5, DFT calculation
<URL:> https://www.jstage.jst.go.jp/article/jccj/19/4/19_2021-0004/_article/-char/ja/
<Title:> Ni-ZSM-5によるメタノール酸化反応の理論的研究
<Author(s):> 田中 靖也, Mahyuddin Muhammad Haris, 塩田 淑仁, 吉澤 一成
<Corresponding author E-Mill:> s.tanaka(at)ms.ifoc.kyushu-u.ac.jp
<Abstract:> Ni-ZSM-5 is a promising catalyst for the conversion of methane to methanol. In many methane oxidation catalysts, the problem is that the oxidation reaction continues after methane oxidation (over-oxidation). The ease of over-oxidation is an important factor in evaluating the performance of methane oxidation catalysts. In the present study, we performed density functional theory (DFT) calculation to evaluate the two reaction pathways for the oxidation of methanol to formaldehyde by Ni-ZSM-5. DFT calculations indicated that the activation energies for the C-H bond cleavage are more than 40 kcal/mol in the reaction pathways. After methane oxidation the second step reaction corresponding to the methanol oxidation by [Ni-O-Ni]2+ is unlikely to occur.
<Keywords:> Keyword Methanol, Formaldehyde, Over-oxidation, Ni-ZSM-5, DFT calculation
<URL:> https://www.jstage.jst.go.jp/article/jccj/19/4/19_2021-0004/_article/-char/ja/
