Sulfur and nitrogen dual-doped graphdiyne as a highly efficient metal-free electrocatalyst for the Zn-air battery

IF 6.8 2区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Science China Materials Pub Date : 2024-10-28 DOI:10.1007/s40843-024-3126-1

Mengtian Huo (, ), Jianhang Sun (, ), Wei Liu (, ), Qianyu Li (, ), Jinfa Chang (, ), Zihao Xing (, )

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Abstract

Sulfur and nitrogen dual-doped graphdiyne (NSGD) has been found to be a promising catalyst for oxygen reduction reaction (ORR) through a combination of density functional theory (DFT) calculation and the application of oxygen evolution reaction (OER) experiments. The DFT analysis suggests that adsorption characteristics are significantly altered by resulting nitrogen and sulfur doping, which in turn affect the ORR activity. In particular, the NSGD-800 catalyst exhibits an increased ORR half-wave potential of 0.754 V, with enhanced stability due to the synergy effect of N and S. Meanwhile, thanks to the unique acetylene-rich structure of graphdiyne to anchor metal oxides with strong d-π interactions, the activity and stability of com-RuO₂ for OER were significantly enhanced by mixing with NSGD-800. The zinc-air battery (ZAB) with NSGD shows a much higher peak power density (87.3 mW cm⁻²) and longer charge-discharge cycle stability compared with the ZAB with Pt/C, making it an excellent candidate air electrode for ZAB and other energy storage and conversion devices.

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硫氮双掺杂石墨二炔作为锌-空气电池的高效无金属电催化剂

通过结合密度泛函理论（DFT）计算和氧进化反应（OER）实验，发现硫氮双掺杂石墨二炔（NSGD）是一种很有前景的氧还原反应（ORR）催化剂。DFT 分析表明，氮和硫的掺杂会显著改变吸附特性，进而影响 ORR 活性。同时，由于石墨炔独特的富乙炔结构可以锚定具有强 d-π 相互作用的金属氧化物，与 NSGD-800 混合后，com-RuO2 在 OER 中的活性和稳定性显著提高。与使用 Pt/C 的锌-空气电池（ZAB）相比，使用 NSGD 的锌-空气电池（ZAB）显示出更高的峰值功率密度（87.3 mW cm-2）和更长的充放电循环稳定性，使其成为锌-空气电池及其他能量存储和转换设备的理想候选空气电极。

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来源期刊

Science China Materials Materials Science-General Materials Science

CiteScore

11.40

自引率

7.40%

发文量

949

期刊介绍： Science China Materials (SCM) is a globally peer-reviewed journal that covers all facets of materials science. It is supervised by the Chinese Academy of Sciences and co-sponsored by the Chinese Academy of Sciences and the National Natural Science Foundation of China. The journal is jointly published monthly in both printed and electronic forms by Science China Press and Springer. The aim of SCM is to encourage communication of high-quality, innovative research results at the cutting-edge interface of materials science with chemistry, physics, biology, and engineering. It focuses on breakthroughs from around the world and aims to become a world-leading academic journal for materials science.