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Understanding the Activity and Design Principle of Dual-Atom Catalysts Supported on C~2~N for Oxygen Reduction and Evolution Reactions: From Homonuclear to Heteronuclear by Mengjie Huang; Haiyu Meng; Junlin Luo; Hongxing Li; Yexin Feng; Xiong-Xiong Xue is a Materials Science article available to read on EtoBox.

What is Understanding the Activity and Design Principle of Dual-Atom Catalysts Supported on C~2~N for Oxygen Reduction and Evolution Reactions: From Homonuclear to Heteronuclear about?

Using large-scale ab initio calculations and taking the two-dimensional C 2 N monolayer as a substrate, we sampled a large combinatorial space of C 2 N-supported homonuclear and heteronuclear dual-atom catalysts and built a detailed view of catalytic activity and stability toward the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER). The results indicate that regulating combinations of metal pairs could widely tune the catalytic performance. Pd 2 -, Pt 2 -, and PdPt-C 2 N could effectively balance the adsorption strength of intermediates and achieve optimal bifunctional activity. The favorable catalytic performance could also be realized on GaPd-C 2 N for the ORR and PdRh-C 2 N for the OER, surpassing corresponding homonuclear counterparts. The thermodynamic and electrochemical stability simulations reveal that these metal pairs can be stably anchored onto the C 2 N matrix. Multiple-level descriptors, including Gibbs free energy, d-band center, and bonding/antibonding orbital population, are established to track the activity trend and reveal the origin of activity, indicating that catalytic activity is intrinsically governed by the d-band center of metal pairs.

Who reads Understanding the Activity and Design Principle of Dual-Atom Catalysts Supported on C~2~N for Oxygen Reduction and Evolution Reactions: From Homonuclear to Heteronuclear?

Author

Mengjie Huang; Haiyu Meng; Junlin Luo; Hongxing Li; Yexin Feng; Xiong-Xiong Xue

Publisher

American Chemical Society (ACS)

Published

2023

Language

EN

Field

Materials Science (Physical Sciences)