Citation: Shamraiz Hussain Talib, Zhansheng Lu, Beenish Bashir, Sajjad Hussain, Khalil Ahmad, Salahuddin Khan, Sajjad Haider, Zongxian Yang, Kersti Hermansson, Jun Li. CO oxidation on MXene (Mo₂CS₂) supported single-atom catalyst: A termolecular Eley-Rideal mechanism[J]. Chinese Chemical Letters, ;2023, 34(2): 107412. doi: 10.1016/j.cclet.2022.04.010 shu

CO oxidation on MXene (Mo₂CS₂) supported single-atom catalyst: A termolecular Eley-Rideal mechanism

a.
School of Physics, Henan Normal University, Xinxiang 453007, China
b.
Department of Chemistry and Key Laboratory of Organic Optoelectronics & Molecular Engineering of Ministry of Education, Tsinghua University, Beijing 100084, China
c.
Department of Materials Science and Engineering, Southern University of Science and Technology, Shenzhen 518055, China
d.
School of Chemistry, Minhaj University, Lahore 54000, Pakistan
e.
Department of Chemistry, Mirpur University of Science and Technology (MUST), Mirpur, AJK 10250, Pakistan
f.
College of Engineering, King Saud University, PO Box 800, Riyadh 11421, Saudi Arabia
g.
Chemical Engineering Department, College of Engineering, King Saud University, PO Box 800, Riyadh 11421, Saudi Arabia
h.
Department of Chemistry-Ångström, Uppsala University, Box 538, Uppsala 75121, Sweden
i.
Department of Chemistry, Southern University of Science and Technology, Shenzhen 518055, China

^**

zslu@htu.edu.cn

junli@tsinghua.edu.cn

Received Date: 18 January 2022
Revised Date: 19 February 2022
Accepted Date: 6 April 2022
Available Online: 11 April 2022

Figures(10)

Finding transition metal catalysts for effective catalytic conversion of CO to CO₂ has attracted much attention. MXene as a new 2D layered material of early transition metal carbides, nitrides, and carbo-nitrides is a robust support for achoring metal atoms. In this study, the electronic structure, geometries, thermodynamic stability, and catalytic activity of MXene (Mo₂CS₂) supported single noble metal atoms (NM = Ru, Rh, Pd, Ir, Pt and Au) have been systematically examined using first-principles calculations and ab initio molecular dynamic (AIMD) simulations. First, AIMD simulations and phonon spectra demonstrate the dynamic and thermal stabilities of Mo₂CS₂ monolayer. Three likely reaction pathways, Langmuir-Hinshelwood (LH), Eley-Rideal (ER), and Termolecular Eley–Rideal (TER) for CO oxidation on the Ru₁- and Ir₁@Mo₂CS₂ SACs, have been studied in detail. It is found that CO oxidation mainly proceeds via the TER mechanism under mild reaction conditions. The corresponding rate-determining steps are the dissociation of the intermediate (OCO-Ru₁-OCO) and formation of OCO-Ir₁-OCO intermediate. The downshift d-band center of Ru₁- and Ir₁@Mo₂CS₂ help to enhance activity and improve catalytst stability. Moreover, a microkinetic study predicts a maximum CO oxidation rate of 4.01 × 10² s^-1 and 4.15 × 10³ s^-1 (298.15 K) following the TER pathway for the Ru₁- and Ir₁@Mo₂CS₂ catalysts, respectively. This work provides guideline for fabricating and designing highly efficient SACs with superb catalyts using MXene materials.
- CO oxidation,
- Quantum chemical study,
- 2D MXene monolayer,
- M₁@Mo₂CS₂,
- Termolecular Eley–Rideal,
- Single-atom catalysis
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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

CO oxidation on MXene (Mo2CS2) supported single-atom catalyst: A termolecular Eley-Rideal mechanism

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通讯作者: 陈斌, bchen63@163.com

CO oxidation on MXene (Mo₂CS₂) supported single-atom catalyst: A termolecular Eley-Rideal mechanism