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在化富勒伦中局部充电诱导的ORR/OER活动,用于Li-air电池应用

Nishchal Bharadwaj¹, Biswarup Pathak¹

¹Department of Chemistry, Indian Institute of Technology Indore, Indore 453552, India. biswarup@iiti.ac.in.

|February 16, 2024

概括

本研究探讨/配合的富勒作为非水性空气电池的催化剂. C179B在氧降解和演化反应方面表现出色,性能优于和石墨烯催化剂.

科学领域:

材料科学材料科学材料科学
电化学电化学电化学
计算化学的计算化学

背景情况:

非水性空气电池 (LAB) 是一个有前途的储能系统.
在实验室中,有效的催化剂对于克服缓慢的氧减少 (ORR) 和氧演化 (OER) 动力学至关重要.

研究的目的:

在实验室中研究B/N-doped和BN-co-doped富勒伦对ORR和OER的催化活性.
了解兴奋剂对富勒烯电子特性和稳定性的影响.

主要方法:

使用第一原则计算来分析被兴奋剂和辅助兴奋剂的富勒伦结构.
几何学,电子性质和催化行为被全面研究.

主要成果:

兴奋剂显著改变了烯的几何结构,电子结构和催化性能.
与B和N联合剂增强稳定性,与原始和单独剂的富勒伦相比.
对于ORR/OER,C179B显示出极小的超电位 (0.98V),超过了Pt111和石墨烯.

结论:

兴奋剂和辅助兴奋剂的富勒伦是LAB的有效催化剂.
的缺电子性质创造了活性点,以改善中间吸附.
催化活性可以通过 heteroatom doping 和 fullerene 尺寸修改来调整.

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