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Updated: Feb 19, 2026

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Potential of transition metal atoms embedded in buckled monolayer g-C3N4 as single-atom catalysts
Shu-Long Li1, Hui Yin, Xiang Kan
1Key Laboratory of Magnetic Levitation Technologies and Maglev Trains (Ministry of Education), Superconductivity and New Energy R&D Center, Southwest Jiaotong University, Chengdu 610031, China. xiangkan@swjtu.edu.cn ganly@scut.edu.cn.
Abstract:
We use first-principles calculations to systematically explore the potential of transition metal atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt, and Au) embedded in buckled monolayer g-C3N4 as single-atom catalysts. We show that clustering of Sc and Ti on g-C3N4 is thermodynamically impeded and that V, Cr, Mn, and Cu are much less susceptible to clustering than the other TM atoms under investigation. Strong bonding of the transition metal atoms in the cavities of g-C3N4 and high diffusion barriers together are responsible for single-atom fixation. Analysis of the CO oxidation process indicates that embedding of Cr and Mn in g-C3N4 gives rise to promising single-atom catalysts at low temperature.
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