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Updated: Jun 11, 2025
Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Enhancement of single-atom catalytic activity by the synergistic effect of interlayer charge transfer and magnetic
Jiahui Tang1, Xiaocha Wang1, Baozeng Zhou1
1Tianjin Key Laboratory of Film Electronic & Communicate Devices, School of Integrated Circuit Science and Engineering, Tianjin University of Technology, Tianjin 300384, China. baozeng@tju.edu.cn.
Abstract:
2D material-based single-atom catalysts have rapidly emerged and flourished in recent years due to their exceptional atomic utilization efficiency, adjustable catalytic activity, and remarkably high selectivity. The interface matching mechanism of 2D materials, influenced by van der Waals (vdW) interactions, presents a novel opportunity for constructing a heterostructure, further augmenting catalytic efficiency. In this work, the mechanism of performance regulation of magnetic transition-metal decorated MoS2 single-atom catalysis by importing a Gd2C electride substrate is investigated using first-principles calculations. The localization of d orbitals in transition-metals is weakened by adding a Gd2C substrate, thereby modulating the catalytic performance. Our findings demonstrate that the formation of an electron layer at the interface of the heterostructure by electride Gd2C induces a modification in the chemical environment of the MoS2 surface. The electron layer enhances the electron transfer during catalysis. Additionally, for the catalyst containing magnetic atoms, Gd2C can also achieve catalytic performance adjustment due to the magnetic coupling, similar to the effect of external magnetic fields. This study offers a novel concept and a pathway for enhancing the performance of single-atom catalysts through the construction of a heterostructure, capitalizing on the distinctive electron layer of an electride and its inherent high magnetic moments.
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