Catalytic Dehydrogenation of Ethane over Doped Perovskite via the Mars-van Krevelen Mechanism

Kenta Toko, Kazuharu Ito, Hikaru Saito, Yukiko Hosono, Kota Murakami, Satoshi Misaki, Takuma Higo, Shuhei Ogo, Hideaki Tsuneki, Shun Maeda, Kunihide Hashimoto, Hiromi Nakai, Yasushi Sekine*


研究成果: Article査読

11 被引用数 (Scopus)


For effective utilization of ethane in natural gas, catalytic dehydrogenation of ethane is a promising option that offers better efficiency than ethane cracking to produce ethylene, the most important fundamental chemical. Recently, it was reported that catalytic dehydrogenation of ethane proceeds effectively on doped perovskite oxide via the Mars-van Krevelen (MvK) mechanism. For this work, the reaction mechanism was investigated using density functional theory calculations. Results demonstrated that ethane activation over perovskite (La1-xBaxMnO3-δ) proceeds at the surface lattice oxygen coordinated with Ba, resulting in a low energy barrier of the C-H bond activation. Based on Bader charge analysis, the electron-deficient surface lattice oxygen, which is favorable for hydrogen abstraction from light alkanes, forms around Ba. In addition, the electronic charges of the surface lattice oxygen are important for H2 desorption. The electronic charge depends on hydrogen coverage: electron-rich surface lattice oxygen, which is favorable for H2 desorption, forms at high hydrogen coverage. Therefore, a part of the surface lattice oxygens of perovskite would be covered with hydrogen atoms under the reaction atmosphere, leading to effective H2 desorption and the proceeding catalytic cycle via the MvK mechanism.

ジャーナルJournal of Physical Chemistry C
出版ステータスPublished - 2020 5月 14

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • エネルギー(全般)
  • 物理化学および理論化学
  • 表面、皮膜および薄膜


「Catalytic Dehydrogenation of Ethane over Doped Perovskite via the Mars-van Krevelen Mechanism」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。