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基于V的双原子催化剂的多功能描述器设计,用于室温硫电池

Kai Cui¹, Tianshuai Wang^1,2, Qiuyu Zhang¹

¹Xi'an Key Laboratory of Functional Organic Porous Materials, School of Chemistry and Chemical Engineering, Northwestern Polytechnical University, Xi'an, 710129, P. R. China.

Small (Weinheim an der Bergstrasse, Germany)

|December 3, 2024

概括

本研究介绍了一种基于数据的方法,用于为硫电池设计先进的双原子催化剂 (DAC). 基于V的DAC显示出克服关键挑战的希望,VCr被确定为增强电池性能的最佳候选者.

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:

双原子催化剂 (DAC) 为室温硫电池 (RT-SSB) 中的穿效应和缓慢动力学提供了一个有希望的解决方案.
在RT-SSB中为DAC设计最佳金属组合,由于多个性能要求,因此存在重大挑战.

研究的目的:

为RT-SSBs设计基于V的DAC (DAC-VX) 开发一种数据驱动的方法.
确定影响催化性能的关键描述符,并创建一个多功能描述符,同时预测各种电池参数.

主要方法:

利用第一原则计算和多任务学习-确保独立性选和分散操作员 (MT-SUS) 来提取基于V的DAC的描述符.
开发了一个3D多功能描述器 (Ce,Vm,Ra) 来预测吸附能量,Na2S分解屏障,Na迁移屏障和放电反应屏障.
研究了V与其他金属原子 (X) 之间的d-d轨道合对催化活性的影响.

主要成果:

DAC-VX系统在减少放电反应能量障碍和提高定能力方面比单原子催化剂 (SAV) 有优势.
V和X之间的d-d轨道合显著影响了催化性能.
成功开发了一种多功能描述器,可以同时预测多个性能指标.
同时存在的SAV和DAC-VCr成为具有最低放电反应能量屏障 (0.54 eV) 和Na2S分解屏障 (0.96 eV) 的优质催化剂候选者.

结论:

开发的方法和多功能描述器为RT-SSB的DAC的合理设计提供了宝贵的见解.
基于V的DAC,特别是DAC-VCr,通过解决关键的动力和稳定性问题,显示了提高RT-SSB性能的巨大潜力.
这项工作为通过计算选和机器学习加速发现高性能催化剂铺平了道路.

关键词:

这里是SISSO,SISSO.描述者描述者是指描述者.双原子催化剂是双原子的催化剂.第一个原则是计算计算.在室温的硫电池.

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