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Single Pt atoms stabilized on Mo2TiC2O2 for hydrogen evolution: A first-principles investigation
Tao Jing1, Dongmei Liang1, Jinxin Hao2
1College of Science, Kaili University, Kaili 556011, People's Republic of China.
The Journal of Chemical Physics
|July 15, 2019
Summary
Single-atom catalysis with platinum (Pt) on Mo2TiC2O2 enhances hydrogen evolution reaction (HER) performance. Pt substitution stabilizes single atoms, preventing nanoparticle formation and boosting catalytic activity.
Area of Science:
- Materials Science
- Catalysis
- Computational Chemistry
Background:
- Single-atom catalysis maximizes noble metal utilization and catalytic activity.
- The hydrogen evolution reaction (HER) is crucial for clean energy production.
- Defect engineering in 2D materials can tune catalytic properties.
Purpose of the Study:
- To investigate the electrocatalytic performance of Pt-doped Mo2TiC2O2 monolayer for HER.
- To understand the role of Pt substitution and defects on catalytic activity.
- To assess the stability of single Pt atoms on the Mo2TiC2O2 surface.
Main Methods:
- First-principles calculations were employed to systematically explore catalytic performances.
- Density Functional Theory (DFT) was used to model the Pt-doped Mo2TiC2O2 system.
- Calculations focused on hydrogen adsorption free energy and Pt atom diffusion barriers.
Main Results:
- Donor defects in Mo2TiC2O2 increase hydrogen adsorption free energy, promoting HER.
- Substituting Pt for O in Mo2TiC2O2 modifies the free energy to an ideal value, significantly enhancing catalytic activity.
- High diffusion barriers confirm the stable anchoring of single Pt atoms at O vacancy sites, preventing aggregation.
Conclusions:
- Pt-doped Mo2TiC2O2 exhibits excellent catalytic activity for the hydrogen evolution reaction.
- Single Pt atoms stabilized on O vacancies are key to enhanced performance and preventing nanoparticle formation.
- This study provides insights for experimental optimization of single-atom catalysts for HER.
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