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Updated: Feb 4, 2026

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Two-dimensional π-conjugated metal-organic nanosheets as single-atom catalysts for the hydrogen evolution reaction
Yujin Ji1, Huilong Dong, Cheng Liu
1Institute of Functional Nano & Soft Materials (FUNSOM), Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu 215123, China. yyli@suda.edu.cn.
Abstract:
The design and synthesis of electrocatalysts with controllable active sites are highly desirable for producing hydrogen. Inspired by the experimental realization of two-dimensional metal-organic framework (2D-MOF) nanosheets, a computational screening was performed to find out the optimal single-atom catalysts for the hydrogen evolution reaction (HER) from 36 2D-MOFs composed of transition metal and benzene-like molecular ligands. Through first-principles calculations, six configurations were identified as potential catalysts for the HER with performance comparable to those of Pt-based catalysts due to the near-zero Gibbs free energy and favourable activation barriers originating from their appropriate d-orbital bonding mechanism with atomic hydrogen.
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