Heterokaryotic transition-metal dimers embedded monolayer g-C3N3 as promising anchoring and electrocatalytic materials for lithium-sulfur battery: First-principles calculations

化学 单层 过渡金属 催化作用 锂(药物) 电池(电) 硫黄 金属锂 锚固 纳米技术 无机化学 物理化学 有机化学 电极 阳极 热力学 材料科学 医学 生物化学 功率(物理) 物理 结构工程 工程类 内分泌学
作者
Wei Dong,Xuanyi Zhu,Mingyuan Zhao,Qiming Chang,Hao Gu,Fang Yang,Ding Shen,Shuwei Tang,Xiaodong Hong,Xu Zhang,Shuang Wei,Ziwen Dong,Shaobin Yang
出处
期刊:Journal of Catalysis [Elsevier BV]
卷期号:433: 115449-115449 被引量:4
标识
DOI:10.1016/j.jcat.2024.115449
摘要

g-C3N3 not only has high content of pyridine nitrogen, but also has a special two-dimensional porous structure, which is an ideal diatomic catalytic host materials. In this work, homonuclear and heteronuclear dual-atom catalysts (DACs, TM-TM@g-C3N3, TM = Mn, Fe, Co, Ni) were constructed using single-layer g-C3N3 as the carrier material of DACs, and their potential as sulfur-hosting materials and electrocatalytic materials for lithium-sulfur batteries was explored through first principles comprehensively. The results show that the coupling between the two metal atoms in heteronuclear DACs can regulate the spin state of each other's d-electrons, so that the anchoring and catalytic effects of heteronuclear DACs on polysulfide are more excellent than that of homonuclear DACs. Co-Mn@g-C3N3, when utilized as the cathode material in lithium-sulfur batteries, offers exceptional properties due to the hybridization between Mn2+ high-spin state d electron and Co2+ half-filled dz2 orbital. This unique interaction not only enables the polysulfide to exhibit the lowest Gibbs free energy during conversion, but also results in the lowest reaction energy barrier of 0.26 eV for the conversion of Li2S2 to Li2S. Furthermore, it is found that when 3d transition metal atoms act as heteronuclear DACs, the coupling between metal ions with high-spin states at the active site and metal ions with empty orbitals or half-full d-electrons has the most significant catalytic effect on polysulfides.
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