Citation: Haoyu Li, Wei Pei, Xiaowei Yang, Si Zhou, Jijun Zhao. Pt overlayer for direct oxidation of CH₄ to CH₃OH[J]. Chinese Chemical Letters, ;2023, 34(11): 108292. doi: 10.1016/j.cclet.2023.108292 shu

Pt overlayer for direct oxidation of CH₄ to CH₃OH

Haoyu Li ^a ,
Wei Pei ^{b, *,} ,
Xiaowei Yang ^a ,
Si Zhou ^a ,
Jijun Zhao ^a

a.
Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, Dalian 116024, China
b.
College of Physics Science and Technology, Yangzhou University, Yangzhou 225009, China

pwei@yzu.edu.cn

Received Date: 6 August 2022
Revised Date: 4 February 2023
Accepted Date: 2 March 2023
Available Online: 4 March 2023

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Highly selective conversion of methane (CH₄) to methanol (CH₃OH) is an emerging attractive but challenging process for future development of hydrogen economy, which requires efficient catalysts. Herein, we systematically explore the catalytic properties of Pt(111) overlayer on transition metal oxides (TMOs) for CH₄ conversion by first principles calculations. The Pt(111) monolayer supported by Ce-terminated CeO₂(111) substrate exhibits high activity and selectivity for CH₄ conversion to CH₃OH, with the kinetic barrier of rate-limiting step of 1.05 eV. Intriguingly, the surface activity of Pt overlayer is governed by its d-band center relative to the energy of bonding states of adsorbed molecules, which in turn depends on the number of charge transfer between Pt(111) monolayer and underlying TMOs substrates. These results provide useful insights in the design of metal overlayers as catalysts with high-ultra performance and atomic utilization.
- CH₄ conversion,
- Pt(111) overlayer,
- d-band center
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沈阳化工大学材料科学与工程学院沈阳 110142

Pt overlayer for direct oxidation of CH4 to CH3OH

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Pt overlayer for direct oxidation of CH₄ to CH₃OH