A Cr2CO2 monolayer as a promising cathode for lithium and non-lithium ion batteries: a computational exploration

Fengyu Li; Carlos R. Cabrera; Jingyang Wang; Zhongfang Chen

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A Cr2CO2 monolayer as a promising cathode for lithium and non-lithium ion batteries: a computational exploration

机译：CR2CO2单层作为锂和非锂离子电池的有希望的阴极：计算勘探

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By means of density functional theory (DFT) computations, we investigated the potential of oxygen-terminated Cr _(2) C (Cr _(2) CO _(2) ) as a cathode material for lithium and non-lithium ion batteries (LIBs and NLIBs). Our computations revealed that the Cr _(2) CO _(2) exhibits the extraordinary characteristics that the LIB and NLIB electrodes require, including good electronic conductivity, high binding energy, a moderate diffusion barrier and high storage capacity. In particular, the high operating voltage (>2 V) of Cr _(2) CO _(2) endows itself as a promising cathode material for Li, Na and Ca ion batteries.

机译：通过密度泛函理论（DFT）计算，我们研究了氧封端的Cr _（2）C（Cr _（2）Co _（2））作为锂和非锂离子电池的阴极材料的电位（ libs和nlibs）。我们的计算显示CR _（2）CO _（2）展示了LIB和NLIB电极所需的非凡特性，包括良好的电子电导率，高绑定能量，适度的扩散屏障和高存储容量。特别地，Cr _（2）CO _（2）的高工作电压（> 2V）赋予Li，Na和Ca离子电池的有希望的阴极材料。

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《RSC Advances》 |2016年第85期|共6页
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Fengyu Li; Carlos R. Cabrera; Jingyang Wang; Zhongfang Chen;
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1. A Cr2CO2 monolayer as a promising cathode for lithium and non-lithium ion batteries: a computational exploration [J] . Li Fengyu, Cabrera Carlos R., Wang Jingyang, RSC Advances . 2016,第85期

机译：CR2CO2单层作为锂和非锂离子电池的有希望的阴极：计算勘探
2. COMPUTATIONAL EXPLORATIONS ON M2C AND M2CX2 (M = NB, V; X = F, OH AND O) MONOLAYER AS PROMISING CATHODES FOR LITHIUM ION BATTERIES [J] . Fengyu Li, Zhongfang Chen American Chemical Society, Division of Fuel Chemistry, Preprints . 2015,第1期

机译：M2C和M2CX2（M = NB，V; X = F，OH和O）单分子膜作为锂离子电池正电极的计算探索
3. Assessing electrochemical properties and diffusion dynamics of metal ions (Na, K, Ca, Mg, Al and Zn) on a C2N monolayer as an anode material for non-lithium ion batteries [J] . Ding Yingchun, Deng Qijiu, You Caiyin, Physical chemistry chemical physics: PCCP . 2020,第37期

机译：将金属离子（Na，K，Ca，Mg，Al和Zn）的电化学性质和扩散动力学评估为NO锂离子电池的阳极材料
4. COMPUTATIONAL EXPLORATIONS ON M2C AND M2CX2 (M = NB, V; X = F, OH AND O) MONOLAYER AS PROMISING CATHODES FOR LITHIUM ION BATTERIES [C] . Fengyu Li, Zhongfang Chen ACS National Meeting Exhibition . 2015

机译：M2C和M2CX2（M = NB，V; X = F，OH和O）单层作为锂离子电池的承诺阴极的计算探索
5. Develop High Energy High Power Lithium-ion Battery Cathode Materials A first principles computational study. [D] . Xu, Bo. 2012

机译：开发高能大功率锂离子电池正极材料第一个原理计算研究。
6. Sub-2 nm Thick Fluoroalkylsilane Self-Assembled Monolayer-Coated High Voltage Spinel Crystals as Promising Cathode Materials for Lithium Ion Batteries [O] . Nobuyuki Zettsu, Satoru Kida, Shuhei Uchida, -1

机译：厚度小于2 Thicknm的氟代烷基硅烷自组装单层涂层尖晶石晶体有望成为锂离子电池的正极材料
7. Sub-2 nm Thick Fluoroalkylsilane Self-Assembled Monolayer-Coated High Voltage Spinel Crystals as Promising Cathode Materials for Lithium Ion Batteries [O] . Nobuyuki Zettsu, Satoru Kida, Shuhei Uchida, 2016

机译：亚2 NM厚氟代烷基硅烷自组装单层涂覆的高压尖晶石晶体作为锂离子电池的承诺阴极材料

A Cr2CO2 monolayer as a promising cathode for lithium and non-lithium ion batteries: a computational exploration

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