催化作用
Atom(片上系统)
金属
限制
化学
氢
热的
限制电流
纳米技术
材料科学
电化学
组合化学
物理化学
电极
物理
计算机科学
热力学
有机化学
机械工程
嵌入式系统
工程类
作者
Peng Lv,Wenjing Lv,Donghai Wu,Gang Tang,Xun-Wang Yan,Zhansheng Lu,Dongwei Ma
出处
期刊:Cornell University - arXiv
日期:2023-01-01
标识
DOI:10.48550/arxiv.2305.02620
摘要
One of the great challenges facing atomically dispersed catalysts, including single-atom catalyst (SAC) and double-atom catalyst (DAC) is their ultra-low metal loading (typically less than 5 wt%), basically limiting the practical catalytic application, such as oxygen reduction reaction (ORR) crucial to hydrogen fuel cell and metal-air battery. Although some important progresses have been achieved on ultra-high-density (UHD) SACs, the reports on UHD-DACs with stable uniform dispersion is still lacking. Herein, based on the experimentally synthesized M2N6 motif (M = Sc-Zn), we theoretically demonstrated the existence of the UHD-DACs with the metal loading > 40 wt%, which were confirmed by systematic analysis of dynamic, thermal, mechanical, thermodynamic, and electrochemical stabilities. Furthermore, ORR activities of the UHD-DACs are comparable with or even better than those of the experimentally synthesized low-density (LD) counterparts, and the Fe2N6 and Co2N6 UHD-DACs locate at the peak of the activity volcano with ultra-low overpotentials of 0.31 and 0.33 V, respectively. Finally, spin magnetic moment of active center is found to be a catalytic descriptor for ORR on the DACs. Our work will stimulate the experimental exploration of the ultra-high-density DACs and provides the novel insight into the relationship between ORR activity of the DACs and their spin states.
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