Citation: Yingke Yang, Ruru Song, Xing Fan, Yunxia Liu, Ningning Kong, Haiping Lin, Youyong Li. A mechanistic study of selective propane dehydrogenations on MoS₂ supported single Fe atoms[J]. Chinese Chemical Letters, ;2023, 34(2): 107257. doi: 10.1016/j.cclet.2022.02.062 shu

A mechanistic study of selective propane dehydrogenations on MoS₂ supported single Fe atoms

Yingke Yang ^a ,
Ruru Song ^a ,
Xing Fan ^a ,
Yunxia Liu ^a ,
Ningning Kong ^a ,
Haiping Lin ^{a, b, *,} ,
Youyong Li ^{a, c}

a.
Institute of Functional Nano & Soft Materials (FUNSOM), Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou 215123, China
b.
School of Physics and Information Technology, Shaanxi Normal University, Xi'an 710119, China
c.
Macao Institute of Materials Science and Engineering, Macau University of Science and Technology, Macau SAR 999078, China

hplin@snnu.edu.cn

Received Date: 4 December 2021
Revised Date: 29 January 2022
Accepted Date: 21 February 2022
Available Online: 25 February 2022

Figures(4)

On-purpose propane dehydrogenation (PDH) has emerged as a profitable alternative to the traditional cracking of oil products for propylene production. By means of density functional theory (DFT) calculations, the present work demonstrates that Fe atoms may atomically disperse on MoS₂ (Fe₁/MoS₂) and serve as a promising single-atom catalyst (SAC) for PDH. The catalytic activity of Fe₁/MoS₂ is attributed to the highly exposed d orbitals of single Fe atoms, while the propylene selectivity is originated from the kinetic inhibition of propylene dehydrogenation resulting from fast propenyl hydrogenation. The unique catalytic selectivity of Fe₁/MoS₂ may inspire further investigations of on-purpose dehydrogenations of propane on SACs.
- Propane dehydrogenation (PDH),
- Density functional theory (DFT),
- Single-atom catalysts (SACs),
- Kinetic inhibition,
- Propylene selectivity
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

A mechanistic study of selective propane dehydrogenations on MoS2 supported single Fe atoms

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通讯作者: 陈斌, bchen63@163.com

A mechanistic study of selective propane dehydrogenations on MoS₂ supported single Fe atoms