Citation: YANG Wen-Qi, WANG Jie, QIAO Yuan-Yuan, WANG Gui-Chang. Thermal Stability of Single Atom Metal Catalysts: ReaxFF Molecular Dynamics Study[J]. Chinese Journal of Inorganic Chemistry, ;2019, 35(11): 2078-2082. doi: 10.11862/CJIC.2019.251 shu

Thermal Stability of Single Atom Metal Catalysts: ReaxFF Molecular Dynamics Study

Key Laboratory of Advanced Energy Materials Chemistry(Ministry of Education) and Synergetic Innovation Center of Chemical Science and Engineering (Tianjin), College of Chemistry, Nankai University, Tianjin 300071, China

Corresponding author: QIAO Yuan-Yuan, yuanyuanqiao@nankai.edu.cn WANG Gui-Chang, wangguichang@nankai.edu.cn
Received Date: 23 July 2019
Revised Date: 10 October 2019

Figures(5)

The catalytic activity of metal catalysts is closely related to its coordination unsaturation:The higher coordination unsaturation is, the better catalytic effect is in general. The single-atom catalyst (SAC or ad-atom) model has the smallest coordination number on metal surface and thus exhibits high catalytic activity, but the stability of SAC still need to be studied in detail. In this work, we used LAMMPS (large-scale atomic/molecular massively parallel simulator) for large-scale molecular dynamics simulation based on Reactive Force Field (ReaxFF) to study the thermal stability of the single atom model. The simulation results show that only Fe₁/Fe(100) catalyst can be stable at high temperature (>500 K), while other SAC models will occur that single atom aggregates to form large nanoparticles or moves to subsurface as temperature increases. In the meanwhile, the dynamic behavior of Ni₁/Ni(111) catalyst under H₂ and O₂ atmosphere was also studied was found that compared with simulation results in vacuum, the H₂ and O₂ atmosphere improved the stability of the catalyst to some extent.
- Single-atom catalyst model,
- Thermal stability,
- Reactive force field(ReaxFF),
- Molecular dynamics,
- H₂ and O₂ atmosphere
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