A short perspective of modeling electrode materials in lithium-ion batteries by the ab initio atomistic thermodynamics approach

被引：15

作者：

Exner, Kai S. ^{[1
,2
,3
]}

机构：

[1] Ulm Univ, Inst Electrochem, Albert Einstein Allee 47, D-89069 Ulm, Germany

[2] Justus Liebig Univ Giessen, Phys Chem Dept, Heinrich Buff Ring 17, D-35392 Giessen, Germany

[3] Univ Sofia, Fac Chem & Pharm, Dept Phys Chem, 1 James Bourchier Ave, Sofia 1164, Bulgaria

来源：

JOURNAL OF SOLID STATE ELECTROCHEMISTRY | 2018年 / 22卷 / 10期

关键词：

Ab initio atomistic thermodynamics; Lithium-ion batteries; Lithium titanate (LTO); Lithium cobaltite (LCO); Stability diagrams; CHLORINE EVOLUTION REACTION; SURFACE POURBAIX DIAGRAMS; FREE-ENERGY DIAGRAM; LI-ION; HIGH-CAPACITY; ANIONIC REDOX; ELECTROCATALYTIC REACTION; CATHODE MATERIALS; OXYGEN REDUCTION; RATE PERFORMANCE;

D O I：

10.1007/s10008-018-4017-9

中图分类号：

O646 [电化学、电解、磁化学];

学科分类号：

081704 ;

摘要：

Atomic-scale insights into the performance of electrode materials in lithium-ion batteries require thermodynamic considerations as first step in order to determine potential surface structures that are relevant for subsequent kinetic studies. Within the last 20years, research in heterogeneous catalysis as well as in electrocatalysis has been spurred by the ab initio atomistic thermodynamics approach, whose application for electrode materials in lithium-ion batteries is eyed and discussed in this perspective article.

引用

页码：3111 / 3117

页数：7

共 63 条

[1] Beyond Intercalation-Based Li-Ion Batteries: The State of the Art and Challenges of Electrode Materials Reacting Through Conversion Reactions [J].

Cabana, Jordi ;

Monconduit, Laure ;

Larcher, Dominique ;

Rosa Palacin, M. .

ADVANCED MATERIALS, 2010, 22 (35) :E170-E192

[2] Identification of cathode materials for lithium batteries guided by first-principles calculations [J].

Ceder, G ;

Chiang, YM ;

Sadoway, DR ;

Aydinol, MK ;

Jang, YI ;

Huang, B .

NATURE, 1998, 392 (6677) :694-696

[3] Studies on spinel cobaltites, MCo2O4 (M = Mn, Zn, Fe, Ni and Co) and their functional properties [J].

Darbar, Devendrasinh ;

Anilkumar, M. R. ;

Rajagopalan, Vijayaraghavan ;

Bhattacharya, Indranil ;

Elim, Hendry Izaac ;

Rarnakrishnappa, T. ;

Ezema, F. I. ;

Jose, Rajan ;

Reddy, M. V. .

CERAMICS INTERNATIONAL, 2018, 44 (05) :4630-4639

[4] Ti3C2 MXene as a High Capacity Electrode Material for Metal (Li, Na, K, Ca) Ion Batteries [J].

Er, Dequan ;

Li, Junwen ;

Naguib, Michael ;

Gogotsi, Yury ;

Shenoy, Vivek B. .

ACS APPLIED MATERIALS & INTERFACES, 2014, 6 (14) :11173-11179

[5] A Universal Approach To Determine the Free Energy Diagram of an Electrocatalytic Reaction [J].

Exner, Kai S. ;

Sohrabnejad-Eskan, Iman ;

Over, Herbert .

ACS CATALYSIS, 2018, 8 (03) :1864-1879

[6] Constrained Ab Initio Thermodynamics: Transferring the Concept of Surface Pourbaix Diagrams in Electrocatalysis to Electrode Materials in Lithium-Ion Batteries [J].

Exner, Kai S. .

CHEMELECTROCHEM, 2017, 4 (12) :3231-3237

[7] Full Free Energy Diagram of an Electrocatalytic Reaction over a Single-Crystalline Model Electrode [J].

Exner, Kai S. ;

Sohrabnejad-Eskan, Iman ;

Anton, Josef ;

Jacob, Timo ;

Over, Herbert .

CHEMELECTROCHEM, 2017, 4 (11) :2902-2908

[8] Kinetics of Electrocatalytic Reactions from First-Principles: A Critical Comparison with the Ab Initio Thermodynamics Approach [J].

Exner, Kai S. ;

Over, Herbert .

ACCOUNTS OF CHEMICAL RESEARCH, 2017, 50 (05) :1240-1247

[9] Full Kinetics from First Principles of the Chlorine Evolution Reaction over a RuO2(110) Model Electrode [J].

Exner, Kai S. ;

Anton, Josef ;

Jacob, Timo ;

Over, Herbert .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2016, 55 (26) :7501-7504

[10] Microscopic Insights into the Chlorine Evolution Reaction on RuO2(110): a Mechanistic Ab Initio Atomistic Thermodynamics Study [J].

Exner, Kai S. ;

Anton, Josef ;

Jacob, Timo ;

Over, Herbert .

ELECTROCATALYSIS, 2015, 6 (02) :163-172

← 1 2 3 4 5 6 7 →