封面图片,第3卷,第2期,5月

Electron Pub Date : 2025-06-06 DOI:10.1002/elt2.70009
Sandesh V. Gaikwad, Pushpinder G. Bhatia, Digambar M. Sapkal, Deepak P. Dubal, Gaurav M. Lohar
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引用次数: 0

摘要

该研究(DOI: 10.1002/elt2.70006)使用第一性原理密度泛函理论(DFT)计算对NiO的结构、电子和表面特性进行了系统分析,以探索它们对超级电容器性能的影响。在本文中,作者利用DFT计算量子电容,并研究了晶格应变对电子能带结构、态密度、量子电容和碱金属吸附能等关键参数的影响。这些见解为优化用于储能应用的镍基材料提供了理论基础。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Cover Image, Volume 3, Number 2, May

The study (DOI: 10.1002/elt2.70006) offers a systematic analysis of the structural, electronic, and surface properties of NiO using first-principles density functional theory (DFT) calculations to explore their impact on supercapacitor performance. In this article, the authors utilize DFT to calculate quantum capacitance and investigate how lattice strain affects key parameters such as the electronic band structure, density of states, quantum capacitance, and the adsorption energies of alkali metals. These insights provide a theoretical foundation for optimizing NiO-based materials for energy storage applications.

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