一种高容量和高扩散性能的钠离子电池负极材料:石墨炔和石墨二炔

来源 :第八届国际分子模拟与信息技术应用学术会议 | 被引量 : 0次 | 上传用户：NMGYXK110

【摘要】

：

本文运用第一性计算研究了石墨炔和石墨二炔的钠吸附和扩散动力学性质.石墨炔(GY)和石墨二炔(GDY)分别是由一个和两个乙炔键连接的碳六元环单原子层结构.石墨炔和石墨二炔的

【作者】

：

吕晓军[1]许真铭[1]李劼[1]陈江安[2]刘庆生[3]

【机构】

：

中南大学冶金与环境学院

【出处】

：

第八届国际分子模拟与信息技术应用学术会议

【发表日期】

：

2016年期

下载到本地 , 更方便阅读

下载此文赞助VIP

声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架

论文部分内容阅读

本文运用第一性计算研究了石墨炔和石墨二炔的钠吸附和扩散动力学性质.石墨炔(GY)和石墨二炔(GDY)分别是由一个和两个乙炔键连接的碳六元环单原子层结构.石墨炔和石墨二炔的一是由sp和sp2杂化碳原子组成的种孔洞结构.GY和GDY的最大钠存储的化学计量比分别为NaC4和NaC3,这远超过了钠嵌入石墨形成二阶插层化合物NaC12的上限,也超过锂嵌入石墨二炔形成LiC6.只要克服约0.4eV的能垒,钠离子可以在GY和GDY平面上完成二维扩散.较大的钠存储容量和优异的钠扩散能力使得石墨炔和石墨二炔有希望成为一种钠离子电池负极材料.

其他文献

Design,synthesis,and antibacterial evaluation of new Schiff's base derivatives bearing nitroimi

　　New Schiff's base derivatives 5a-j have been synthesized by reaction between 5-aryloxypyrazolc-4-carbaldchydes 3a-j and 2-(2-mcthyl-5-nitro-1H-imidazol-1-yl

会议

Structure-guided creation of AcAP5-derived and platelet targeted factor Xa inhibitors

　　Anticoagulants and anti-platelet agents are simultaneously administrated in clinical practice(i.e.percutaneous coronary intervention),which cause significan

会议

Design,synthesis,evaluation and 3D-QSAR analysis of benzosulfonamide benzenesulfonates as potent and

　　A novel series of MMPIs was designed,synthesized and purified using a scaffold modification strategy.The new compounds were also evaluated for biological ac

会议

Design,synthesis and biological evaluation of(1,3-diphenyl-1H-pyrazol-4-yl)methyl benzoate derivativ

　　A series of [1,3-diphenyl-1H-pyrazol-4-yl)methyl benzoate derivatives(6a-10d)were designed,synthesized and evaluated as BRAFV600E inhibitors.Biological eval

会议

Integrating Pharmacophore into Membrane Molecular Dynamics Simulations to Improve Homology Modeling

　　Homology modeling has been applied to fill in the gap in experimental G protein-coupled receptors structure determination.However,achievement of G protein-c

会议

Dihydropyrazoles containing morpholine:design,synthesis and bioassay testing as potent antimicrobial

　　A series of dihydropyrazole derivatives containing morpholine was designed and synthesized as antimicrobial agents.All of the synthesized compounds were cha

会议

In silico prediction of hERG potassium channel blockage by chemical category approaches

　　The human ether-a-go-go related gene(hERG)plays an important role in cardiac action potential.It encodes an ion channel protein named Kv11.1,which is relate

会议

Engineering Factor Xa Inhibitor with Multiple Platelet-Binding Sites Facilitates its Platelet Target

　　Targeted delivery of antithrombotic drugs centralizes the effects in the thrombosis site and reduces the hemorrhage side effects in uninjured vessels.We hav

会议

5,5'-联四唑-1,1'-二氧二羟胺(TKX-50)基高聚物粘结炸药的动力学模拟

运用分子动力学模拟的方法,分别研究了了TKX-50及以TKX-50为基的高聚物粘结炸药与四种常用粘结剂F2311、F2641、PEG及EVA的力学性能(体积模量、剪切模量及泊松比)、成型性能

会议

BioSynther:a customized biosynthetic potential explorer

　　Motivation: One of the most promising applications of biosynthetic methods is to produce chemical products of high value from the ready-made chemicals.To ex

会议

一种高容量和高扩散性能的钠离子电池负极材料:石墨炔和石墨二炔

与本文相关的学术论文