| 标题 |
 MgNiP2O7 pyrophosphate as a promising cathode material for magnesium-ion batteries: A computational investigation 相关领域
密度泛函理论
材料科学
阴极
电化学
离子
热稳定性
焦磷酸盐
化学物理
从头算
结构稳定性
化学工程
分子动力学
能量密度
计算化学
带隙
热的
纳米技术
从头算量子化学方法
态密度
电池电压
镁
电压
储能
物理化学
电流密度
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| DOI |
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10.1016/j.est.2026.120649
Doi
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| 其它 |
Abstract As the search for alternatives to lithium-ion batteries intensifies, magnesium-ion batteries (MIBs) have emerged as a compelling candidate, offering safety, abundance, and economic appeal. Yet, the promise of MIBs is shadowed by one central challenge: the absence of cathodes capable of hosting Mg2+ ions quickly and reversibly. In this study, we focus on MgNiP2O7, a pyrophosphate compound investigated using density functional theory (DFT) and ab initio molecular dynamics (AIMD). Our results reveal a material that is not only thermodynamically and thermally resilient but also electronically competitive, with a band gap of 3.52 eV. Furthermore, climbing-image nudged elastic band (CI-NEB) calculations reveal a low Mg2+ migration barrier of 0.24 eV, a distinctive feature in MIBs cathodes, which are known for their sluggish diffusion. 作者：Said Azerblou a , Abdelghani Bensassi b , Amine Harbi c , Hamza Ouachtouk a , Omar Mounkachi b d , Elmostafa Tace a |
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