.png){kind=icon}
返回
Mo2C as a high capacity anode material: a first-principles study
.png){kind=icon}
PRE
AI
DOI：10.1039/c6ta01918h.png)
.png){kind=icon}
原文求助.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
The adsorption and diffusion of Li, Na, K and Ca atoms on a Mo2C monolayer are systematically investigated by using first principles methods. We found that the considered metal atoms are strongly bound to the Mo2C monolayer. However, the adsorption energies of these alkali and earth alkali elements decrease as the coverage increases due to the enhanced repulsion between the metal ions. We predict a significant charge transfer from the ad-atoms to the Mo2C monolayer, which indicates clearly the cationic state of the metal atoms. The metallic character of both pristine and doped Mo2C ensures a good electronic conduction that is essential for an optimal anode material. Low migration energy barriers are predicted as small as 43 meV for Li, 19 meV for Na and 15 meV for K, which result in the very fast diffusion of these atoms on Mo2C. For Mo2C, we found a storage capacity larger than 400 mA h g(-1) by the inclusion of multilayer adsorption. Mo2C expands slightly upon deposition of Li and Na even at high concentrations, which ensures the good cyclic stability of the atomic layer. The calculated average voltage of 0.68 V for Li and 0.30 V for Na ions makes Mo2C attractive for low charging voltage applications.
Keyword:
TOTAL-ENERGY CALCULATIONS
LITHIUM ION BATTERIES
ELASTIC BAND METHOD
WAVE BASIS-SET
AB-INITIO
SADDLE-POINTS
LI
GRAPHENE
NA
INTERCALATION
AI总结
对已上传原文的论文进行重点信息的提取，主要内容包括：简要概述、研究摘要、背景介绍、关键亮点、图文解析、展望与总结。
期刊
IF:
9.5
论文数:
3.3W
被引数:
21.7W
机构
引用论文
2D Electrides as Promising Anode Materials for Na-Ion Batteries from First-Principles Study第一性原理研究表明2D电子作为钠离子电池的有前途的阳极材料
PREAI
分享收藏Thermodynamic and kinetic properties of the Li-graphite system from first-principles calculations第一性原理计算锂-石墨体系的热力学和动力学性质.png)
PHYSICAL REVIEW B
OAAI
PHYSICAL REVIEW BIF3.7
OAAI分享收藏分享收藏Open circuit voltage profile for Li-intercalation in rutile and anatase from first principles从第一性原理分析金红石和锐钛矿中Li嵌入的开路电压曲线SOLID STATE IONICS
SOLID STATE IONICSIF3.3
PREAI
分享收藏First-principles prediction of redox potentials in transition-metal compounds with LDA + U -: art. no. 235121具有LDA U-的过渡金属化合物中氧化还原电位的第一性原理预测: art。no. 235121PHYSICAL REVIEW BOAAI
PHYSICAL REVIEW BIF3.7
OAAI分享收藏The Demand Side in Economic Models of Energy Markets: The Challenge of Representing Consumer Behavior能源市场经济模型中的需求方: 代表消费者行为的挑战
OAAI
OAAI分享收藏
查看更多内容