析氧
双功能
双金属片
催化作用
双层
过渡金属
金属
分解水
电催化剂
材料科学
化学工程
化学
组合化学
纳米技术
物理化学
膜
有机化学
光催化
电化学
工程类
生物化学
电极
作者
Riming Hu,Yongcheng Li,Fu-He Wang,Jiaxiang Shang
出处
期刊:Nanoscale
[The Royal Society of Chemistry]
日期:2020-01-01
卷期号:12 (39): 20413-20424
被引量:17
摘要
Bimetallic atom catalysts (BACs), which can exhibit remarkable catalytic performance compared with single atom catalysts (SACs) due to their higher metal loading and the synergy between two metal atoms, have attracted great attention in research. Herein, by means of density functional theory calculations, novel BACs with a bilayer structure composed of monolayers FeN4 (Fe and nitrogen co-doped graphene) and MN4 (Fe/M, M represents transition metal atoms) as electrocatalysts for the hydrogen evolution reaction (HER), oxygen reduction reaction (ORR), and oxygen evolution reaction (OER) are investigated. Among these bilayer SACs, a series of highly efficient monofunctional, bifunctional, and even trifunctional electrocatalysts have been screened. For example, the overpotentials for the HER, ORR, and OER can reach -0.02 (Fe/Cu), 0.31 (Fe/Hg), and 0.27 V (Fe/Hf), respectively; Fe/Hf and Ir/Fe can serve as promising bifunctional catalysts for the ORR/OER and HER/OER, respectively and Fe/Rh is considered as an excellent trifunctional catalyst for the HER, OER, and ORR. This work not only provides a new idea for understanding and optimizing the active sites of BACs, but also proposes a new strategy for designing high-performance multifunctional electrocatalysts for fuel cells and metal-air batteries.
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