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Updated: Jan 9, 2026
Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Systematic screening of transition metal dual-atom-doped phthalocyanine electrocatalysts for the oxygen reduction
Xiaoyu Li1, Yongzhi Wu2,3, Qiuhe Li1
1Institution of Mechanical and Power Engineering, Yingkou Institute of Technology, Yingkou, Liaoning, China.
Abstract:
Electrocatalysis is emerging as a promising technology for dealing with the energy crisis and environmental challenges. Phthalocyanines doped with two transition metal atoms (Tm2-Pc) show outstanding ORR catalytic activity and offer several catalytic sites. However, a systematic investigation of the ORR catalytic efficacy of Tm2-Pc monolayers with varying central metal atoms is lacking, hindering the establishment of design principles for this family of materials. Our research findings demonstrate that the d-band center, HOMO-LUMO, and adsorption energy are significant factors in the evaluation of catalysts. The ORR efficacy of Tm2-Pc is dependent on the interaction strength between the adsorbate and Tm2-Pc. With overpotentials of just 0.28 eV and 0.27 eV, respectively, Mn2-Pc and Ru2-Pc show good stability and outstanding catalytic activity. This work provides a theoretical foundation for the creation of high-performance catalysts by revealing the ORR catalytic mechanism of Tm2-Pc.
