Zeliang Ju , Xiujuan Tan , Xuyun Zhang , Yong Wang , Chengfeng Yin , Qingxin Kang
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引用次数: 0
Abstract
The development of highly active electrocatalysts for Oxygen Evolution Reactions (OER) is critical in the field of energy conversion and storage. Among potential candidates, diatomic catalysts have demonstrated the potential to outperform monoatomic counterparts, though comprehensive studies on their reaction mechanisms remain limited. In this study, a Co-Cu diatomic catalyst was computationally designed using density functional theory (DFT), and four reaction pathways involving multiple intermediates (*O, *OH, *OOH, *2OH, *O + *OH) were calculated. The results indicate that the Co-Cu diatomic catalyst exhibits superior catalytic performance on pathway II (H2O → *OH → *2OH → *OOH → O2) with an overpotential of 0.27 V, overcoming the limitations imposed by the active site of conventional anion exchange membrane (AEM) catalysts. The high catalytic activity is attributed to the synergistic interaction between the metal atoms, bypassing the high-energy barrier step typically observed in conventional pathways. In this mechanism, the Cu d-band center is close to the Fermi energy level, enhancing electron transfer, while Co provides a stable adsorption site and effectively regulates the adsorption and conversion of reaction intermediates. These findings offer new strategies for the rational synthesis of bimetallic catalysts.
期刊介绍:
Materials Letters has an open access mirror journal Materials Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review.
Materials Letters is dedicated to publishing novel, cutting edge reports of broad interest to the materials community. The journal provides a forum for materials scientists and engineers, physicists, and chemists to rapidly communicate on the most important topics in the field of materials.
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