在石墨中储存离子时,和氧类比的diglyme的影响:一项计算研究
R M N M Rathnayake1, Debra J Searles2,3, Timothy T Duignan1,4
1School of Chemical Engineering, The University of Queensland, St Lucia, Brisbane 4072, Australia. chezxs@qdu.edu.cn.
Physical chemistry chemical physics : PCCP
|July 10, 2023
概括
功能化的diglyme分子可以改善离子电池阳极. 基功能化diglyme显示最强的结合石墨,提高离子电池 (NIBs) 的储能.
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
- 计算化学计算化学
背景情况:
- 石墨是离子电池 (NIB) 的潜在阳极材料,通过与离子 (Na+) 的diglyme联合插曲.
- 介质石墨中的Diglyme分子限制了Na+存储能力并增加了体积变化,阻碍了NIB的性能.
研究的目的:
- 以计算方式研究用和氧基团功能化diglyme分子对石墨中Na+储存特性的影响.
- 了解分子功能化如何影响Na+ - 迪格莱 - 石墨系统内的结合相互作用.
主要方法:
- 功能化的diglyme分子 (和基团) 的计算研究.
- 分析,溶剂联结体和石墨之间的结合能.
- 由于石墨烯相互作用而导致的电子分布变化的研究.
主要成果:
- 功能化显著改变,溶剂配体和石墨之间的结合亲和力.
- 在研究的化合物中,氧功能化迪格莱姆表现出对石墨的结合最强.
- 石墨烯层影响电子分布,导致Na+ - 迪格林复合物的结合比Na+单独更强.
结论:
- 迪格莱姆的分子功能化是一种可行的策略,可以增强NIBs在石墨阳极中的Na+储存.
- 基功能化迪格莱姆提供了卓越的结合性和改善NIB性能的潜力.
- 一个涉及-迪格莱姆复合物重定向的拟议的间歇机制强调了溶剂设计对优化协同间歇的重要性.
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