Carbonophosphates: A New Family of Cathode Materials for Li-Ion Batteries Identified Computationally

被引：128

作者：

Chen, Hailong ^{[1
]}

Hautier, Geoffroy ^{[1
]}

Jain, Anubhav ^{[1
]}

Moore, Charles ^{[1
]}

Kang, Byoungwoo ^{[1
]}

Doe, Robert ^{[1
]}

Wu, Lijun ^{[2
]}

Zhu, Yimei ^{[2
]}

Tang, Yuanzhi ^{[3
]}

Ceder, Gerbrand ^{[1
]}

机构：

[1] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA

[2] Brookhaven Natl Lab, Upton, NY 11973 USA

[3] Harvard Univ, Sch Engn & Appl Sci, Cambridge, MA 02138 USA

来源：

CHEMISTRY OF MATERIALS | 2012年 / 24卷 / 11期

基金：

美国国家科学基金会;

关键词：

carbonophosphate; lithium battery; cathode; hydrothermal; ion-exchange; ab initio; high-throughput; POSITIVE-ELECTRODE MATERIALS; AB-INITIO; LITHIUM; INTERCALATION;

D O I：

10.1021/cm203243x

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The tremendous growth of Li-ion batteries into a wide variety of applications is setting new requirements in terms of cost, energy density, safety, and power density. One route toward meeting these objectives consists in finding alternative chemistries to current cathode materials. In this Article, we describe a new class of materials discovered through a novel high-throughput ab initio computational approach and which can intercalate lithium reversibly. We report on the synthesis, characterization, and electrochemical testing of this novel lithium-carbonophosphate chemistry. This work demonstrates how the novel high-throughput computing approach can identify promising chemistries for next-generation cathode materials.

引用

页码：2009 / 2016

页数：8

共 43 条

[1] First-principles calculations of the electronic structure and spectra of strongly correlated systems: The LDA+U method [J].