催化作用
异核分子
析氧
化学
密度泛函理论
过渡金属
石墨烯
金属
氧气
Atom(片上系统)
碳纤维
吸附
无机化学
物理化学
材料科学
纳米技术
计算化学
电化学
有机化学
分子
复合数
电极
复合材料
计算机科学
嵌入式系统
作者
Xuyan Zhou,Jiaojiao Gao,Yixuan Hu,Zeyu Jin,Kailong Hu,Kolan Madhav Reddy,Qunhui Yuan,Xi Lin,Hua‐Jun Qiu
出处
期刊:Nano Letters
[American Chemical Society]
日期:2022-04-18
卷期号:22 (8): 3392-3399
被引量:132
标识
DOI:10.1021/acs.nanolett.2c00658
摘要
Heteronuclear double-atom catalysts, unlike single atom catalysts, may change the charge density of active metal sites by introducing another metal single atom, thereby modifying the adsorption energies of reaction intermediates and increasing the catalytic activities. First, density functional theory calculations are used to figure out the best combination by modeling two transition-metal atoms from Fe, Co, and Ni onto N-doped graphene. Generally, Fe and Co sites are highly active for the oxygen reduction reaction (ORR) and the oxygen evolution reaction (OER), respectively. The combination of Co and Fe to form CoFe-N-C not only further improves the Fe's ORR and Co's OER activities but also greatly enhances the Co site's ORR and Fe site's OER activities. Then, we synthesize the CoFe-N-C by a two-step pyrolysis process and find that the CoFe-N-C exhibits exceptional ORR and OER electrocatalytic activities in alkaline media, significantly superior to Fe-N-C and Co-N-C and even commercial catalysts.
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