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
Sulfur and nitrogen dual-doped graphdiyne as a highly efficient metal-free electrocatalyst for the Zn-air battery
霍孟田 1孙建航 1刘薇 1李倩羽 1常进法 1邢子豪1
作者信息
- 1. Key Laboratory of Polyoxometalate and Reticular Material Chemistry of Ministry of Education,Faculty of Chemistry,Northeast Normal University,Changchun 130024,China
- 折叠
摘要
通过密度泛函理论(DFT)计算与实验相结合的方法,硫氮双掺杂石墨炔(NSGD)是一种极具潜力的氧还原反应(ORR)和氧析出反应(OER)助催化剂.DFT揭示了氮和硫的掺杂显著改变了材料的吸附特性,从而显著提升了ORR活性.其中,NSGD-800催化剂的ORR半波电位高达0.754 V,表现出优异的催化性能.同时,当NSGD-800与商业RuO2机械混合后的OER活性和稳定性得到显著增强.研究结果表明,石墨炔(GDY)独特的富乙炔结构使其成为锚定金属的理想载体,而具有强d-π相互作用的氧化物可进一步提高OER的活性和稳定性.由上述制备的硫氮双掺杂石墨炔基ORR与OER催化剂组装的锌空电池(ZAB)展现出卓越的性能,其最大功率密度达到87.3 mW cm-2并且具有更长的充放电循环稳定性.这些优异特性使NSGD成为ZAB及其他储能转换装置空气电极的理想选择.
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 ana-lysis 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 interac-tions,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 ex-cellent candidate air electrode for ZAB and other energy sto-rage and conversion devices.
关键词
metal-free catalysts/oxygen reduction reaction/dual-doping/graphdiyne/zinc-air batteryKey words
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出版年
2024
NETL
NSTL
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