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Updated: Jan 22, 2026

Investigating Single Molecule Adhesion by Atomic Force Spectroscopy
Published on: February 27, 2015
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.
Abstract:
Single-atom catalysis offers an effective way to reduce the amount of used noble metals and maximizes their catalytic activity. We systematically explore electrocatalytic performances of Pt doped Mo2TiC2O2 monolayer by the first principles calculations. Our results show that the presence of donor defects in Mo2TiC2O2 can always increase the reaction free energy of hydrogen adsorption and further promotes the performance in hydrogen evolution reaction (HER). More interestingly, the substitution of Pt for O in the Mo2TiC2 can modify the free energy to an ideal value and is responsible for the significantly enhanced catalytic activity. Furthermore, the large value of diffusion barrier indicates that single Pt atoms can be stabilized onto the O vacancy sites, which can effectively prevent them to aggregate into nanoparticles. Our works are useful for understanding the recent experimental observations and pave the way for further experimental improvements of catalytic activity for the HER.
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