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Dissociative adsorption of O2 on strained Pt(111)
Tiantian Xue1, Chao Wu, Xiangdong Ding
1Frontier Institute of Science and Technology, State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an 710049, People's Republic of China. chaowu@mail.xjtu.edu.cn dingxd@mail.xjtu.edu.cn.
Physical Chemistry Chemical Physics : PCCP
|June 22, 2018
Summary
Strain engineering significantly alters oxygen adsorption and dissociation on platinum surfaces. This tuning impacts surface buckling and catalytic properties, offering insights into transition metal catalysis.
Area of Science:
- Surface Science
- Materials Science
- Computational Chemistry
Background:
- Platinum (Pt) surfaces are crucial in catalysis.
- Understanding oxygen interactions on Pt is key for oxidation reactions.
Purpose of the Study:
- Investigate the effect of strain on oxygen adsorption and dissociation on Pt(111).
- Explore how strain influences surface structure and oxygen binding.
Main Methods:
- Density functional theory (DFT) calculations were employed.
- Systematic study of bilateral strain from -5% to 5% on Pt(111).
Main Results:
- Strain significantly modifies O and O2 adsorption strengths (0.3-0.9 eV).
- Tensile strain (>3%) shifts O2 adsorption sites; strain (-3% to 3%) alters O2 dissociation barriers (0.4 eV).
- Strain and O adatoms induce significant surface buckling, shifting Pt atoms >0.45 Å.
Conclusions:
- Strain is a powerful tool for tuning oxygen adsorption, dissociation, and surface buckling on Pt.
- These findings are critical for understanding catalytic activity and initial oxidation processes.
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