Revisiting catalytic performance of supported metal dimers for oxygen reduction reaction via magnetic coupling from first principles

• Published in: Advanced Powder Materials Vol. 1; no. 3; p. 100031
• Main Authors: Yu, Linke, Li, Fengyu, Zhao, Jingxiang, Chen, Zhongfang
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.07.2022; KeAi Communications Co. Ltd
• Subjects: d-band center; Double-atom catalysts; First-principles calculations; Magnetic coupling; Oxygen reduction reaction; First-principles calculations; Double-atom catalysts; Oxygen reduction reaction; Magnetic coupling; d-band center

In this study, we selected 10 Co-based double-atom catalysts (DACs) catalysts, namely CoMN6-gra(OH) (M ​= ​Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn), and investigated their oxygen reduction reactions (ORR) catalytic performances with/without considering the magnetic coupling by means of density functio...