Recent Advances in First Principles Computational Research of Cathode Materials for Lithium-Ion Batteries

锂(药物) 阴极 材料科学 纳米技术 离子 工程物理 化学 物理化学 有机化学 生物 物理 内分泌学
作者
Ying Shirley Meng,M. Elena Arroyo-de Dompablo
出处
期刊:Accounts of Chemical Research [American Chemical Society]
卷期号:46 (5): 1171-1180 被引量:142
标识
DOI:10.1021/ar2002396
摘要

To meet the increasing demands of energy storage, particularly for transportation applications such as plug-in hybrid electric vehicles, researchers will need to develop improved lithium-ion battery electrode materials that exhibit high energy density, high power, better safety, and longer cycle life. The acceleration of materials discovery, synthesis, and optimization will benefit from the combination of both experimental and computational methods. First principles (ab Initio) computational methods have been widely used in materials science and can play an important role in accelerating the development and optimization of new energy storage materials. These methods can prescreen previously unknown compounds and can explain complex phenomena observed with these compounds. Intercalation compounds, where Li(+) ions insert into the host structure without causing significant rearrangement of the original structure, have served as the workhorse for lithium ion rechargeable battery electrodes. Intercalation compounds will also facilitate the development of new battery chemistries such as sodium-ion batteries. During the electrochemical discharge reaction process, the intercalating species travel from the negative to the positive electrode, driving the transition metal ion in the positive electrode to a lower oxidation state, which delivers useful current. Many materials properties change as a function of the intercalating species concentrations (at different state of charge). Therefore, researchers will need to understand and control these dynamic changes to optimize the electrochemical performance of the cell. In this Account, we focus on first-principles computational investigations toward understanding, controlling, and improving the intrinsic properties of five well known high energy density Li intercalation electrode materials: layered oxides (LiMO2), spinel oxides (LiM2O4), olivine phosphates (LiMPO4), silicates-Li2MSiO4, and the tavorite-LiM(XO4)F (M = 3d transition metal elements). For these five classes of materials, we describe the crystal structures, the redox potentials, the ion mobilities, the possible phase transformation mechanisms, and structural stability changes, and the relevance of these properties to the development of high-energy, high-power, low-cost electrochemical systems. These results demonstrate the importance of computational tools in real-world materials development, to optimize or minimize experimental synthesis and testing, and to predict a material's performance under diverse conditions.
最长约 10秒,即可获得该文献文件

科研通智能强力驱动
Strongly Powered by AbleSci AI
更新
PDF的下载单位、IP信息已删除 (2025-6-4)

科研通是完全免费的文献互助平台,具备全网最快的应助速度,最高的求助完成率。 对每一个文献求助,科研通都将尽心尽力,给求助人一个满意的交代。
实时播报
雨竹完成签到,获得积分20
刚刚
桑葚完成签到,获得积分10
1秒前
1秒前
小学生发布了新的文献求助10
1秒前
1秒前
sss关闭了sss文献求助
2秒前
Stern发布了新的文献求助10
2秒前
欣喜的秋灵完成签到,获得积分10
2秒前
可乐不了完成签到 ,获得积分10
3秒前
3秒前
西西弗斯玩石头完成签到 ,获得积分20
3秒前
5秒前
TOPIC_BOX完成签到,获得积分10
5秒前
高木同学发布了新的文献求助10
6秒前
Michael完成签到,获得积分10
6秒前
不敢装睡发布了新的文献求助10
6秒前
6秒前
vagabond完成签到 ,获得积分10
7秒前
酷波er应助yqwang采纳,获得10
7秒前
iNk应助小亮哈哈采纳,获得20
7秒前
orangevv完成签到,获得积分10
7秒前
彳亍发布了新的文献求助10
7秒前
YC发布了新的文献求助10
8秒前
邵邵完成签到,获得积分10
8秒前
小学生完成签到,获得积分10
8秒前
成明磊发布了新的文献求助10
8秒前
9秒前
10秒前
10秒前
俊逸匪完成签到,获得积分10
11秒前
DSFSD完成签到,获得积分10
11秒前
11秒前
11秒前
东堂发布了新的文献求助10
11秒前
bkagyin应助彳亍采纳,获得10
12秒前
伊利丹完成签到,获得积分10
12秒前
14秒前
14秒前
Jasper应助无奈的鞋子采纳,获得10
14秒前
优雅泡芙完成签到,获得积分10
14秒前
高分求助中
Picture Books with Same-sex Parented Families: Unintentional Censorship 700
ACSM’s Guidelines for Exercise Testing and Prescription, 12th edition 500
Nucleophilic substitution in azasydnone-modified dinitroanisoles 500
不知道标题是什么 500
Indomethacinのヒトにおける経皮吸収 400
Phylogenetic study of the order Polydesmida (Myriapoda: Diplopoda) 370
Effective Learning and Mental Wellbeing 300
热门求助领域 (近24小时)
化学 材料科学 医学 生物 工程类 有机化学 生物化学 物理 内科学 纳米技术 计算机科学 化学工程 复合材料 遗传学 基因 物理化学 催化作用 冶金 细胞生物学 免疫学
热门帖子
关注 科研通微信公众号,转发送积分 3974779
求助须知:如何正确求助?哪些是违规求助? 3519193
关于积分的说明 11197417
捐赠科研通 3255311
什么是DOI,文献DOI怎么找? 1797760
邀请新用户注册赠送积分活动 877150
科研通“疑难数据库(出版商)”最低求助积分说明 806187