Deposition of Horizontally Stacked Zn Crystals on Single Layer 1T-VSe2 for Dendrite-Free Zn Metal Anodes,Advanced Energy Materials

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Deposition of Horizontally Stacked Zn Crystals on Single Layer 1T-VSe2 for Dendrite-Free Zn Metal Anodes
Advanced Energy Materials ( IF 24.4 ) Pub Date : 2022-10-31 , DOI: 10.1002/aenm.202202983
Yuyin Li ₁ , Hoilun Wong ₁ , Jun Wang ₁ , Weiliang Peng _{2,

3} , Yidi Shen ₄ , Mengyang Xu ₁ , Qi An ₄ , Jang‐Kyo Kim _{5,

6} , Bin Yuan _{2,

3} , William A. Goddard ₇ , Zhengtang Luo ₁

Affiliation

Owing to the moderate redox potential and high safety, Zn metal anodes have been garnering great attention. However, the poor reversibility and limited-service period caused by side reactions and dendrites hinder their applications. Here, a novel anode material consisting of a hexagonal 1T-Vanadium diselenide (1T-VSe₂) film on graphene is developed as a zincophilic template to epitaxially electrodeposit hexagonal closest packed Zn to replace the conventional metal substrates in Zn batteries. The 1T-VSe₂/Zn anode induces a horizontally (002)-oriented plate-like Zn crystal deposition morphology instead of randomly oriented grains that prompts the compact Zn deposition. According to density functional theory calculations, the VSe₂ substrate exhibits a higher Zn adsorption (−0.54 eV) than the graphene (−0.38 eV) or neat Zn (−0.48 eV) counterparts, leading to the enhanced zincophilicity and a lower nucleation overpotential, in agreement with the experimental results. The force field-based molecular dynamics simulations visualize Zn nucleation and morphological evolution at the atomistic level. The rapid adatom diffusion on VSe₂ leads to layer-by-layer Zn electrodeposits with higher fraction of the (002) facets to effectively prohibit dendrite formation. The symmetric cell with 1T-VSe₂/Zn delivers an ultra-stable cyclic life of 2500 h with 50 mV overpotential at 1 mA cm⁻² and 1 mAh cm⁻².

中文翻译：

在单层 1T-VSe2 上沉积水平堆叠的锌晶体用于无枝晶锌金属阳极

由于适中的氧化还原电位和高安全性，锌金属负极一直受到广泛关注。然而，副反应和枝晶导致的可逆性差和使用期限有限阻碍了它们的应用。在这里，开发了一种由石墨烯上的六方 1T-二硒化钒 (1T-VSe ₂ ) 膜组成的新型阳极材料作为亲锌模板，用于外延电沉积六方最密堆积的 Zn，以取代锌电池中的传统金属基板。1T-VSe ₂ /Zn 阳极诱导水平 (002) 取向的板状 Zn 晶体沉积形态，而不是促使致密 Zn 沉积的随机取向晶粒。根据密度泛函理论计算，VSe ₂基板表现出比石墨烯（-0.38 eV）或纯 Zn（-0.48 eV）对应物更高的 Zn 吸附（-0.54 eV），导致增强的亲锌性和更低的成核过电位，这与实验结果一致。基于力场的分子动力学模拟在原子水平上可视化 Zn 成核和形态演化。VSe ₂上的快速吸附原子扩散导致逐层 Zn 电沉积，其中 (002) 面的比例更高，从而有效地阻止了枝晶的形成。_{具有 1T-VSe 2} /Zn的对称电池提供 2500 小时的超稳定循环寿命，在 1 mA cm ^-2和 1 mAh cm ^-2下具有 50 mV 过电势。

更新日期：2022-10-31

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