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Investigating Single Molecule Adhesion by Atomic Force Spectroscopy

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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.

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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.