硼酚
过渡金属
催化作用
基质(水族馆)
硫黄
电池(电)
锂硫电池
材料科学
Atom(片上系统)
金属
纳米技术
无机化学
化学
冶金
物理
工程类
石墨烯
热力学
有机化学
功率(物理)
嵌入式系统
地质学
海洋学
作者
Panyu Zhang,Liyuan Jiang,Xiaoli Jiang,Xinxin Zhao,Jianbao Wu
标识
DOI:10.1016/j.est.2024.111528
摘要
Borophene, a two-dimensional material, is researched for its catalytic and energy storage properties. With low density, metallic conductivity, and strong sulfur bonding, it's an ideal electrode material. Using density functional theory (DFT), we boosted sodium‑sulfur battery performance by doping borophene with single-atom transition metals. Results show stable metal adsorption on β12 borophene, impacting polysulfide adsorption and catalytic activity. FeN4 excels in adsorption, and CoN4, FeN4 show superior catalytic performance during Na2S decomposition. In sulfur reduction, FeN4 with minimal d-band deviation reduces activation energy, enhancing electrocatalytic performance. This study highlights single-atom catalysts' effectiveness in sodium‑sulfur batteries, guiding efficient borophene-based battery development.
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