Development of Novel Redox-Active Organic Materials Based on Benzimidazole, Benzoxazole, and Benzothiazole: A Combined Theoretical and Experimental Screening Approach

被引：4

作者：

Fataj, Xhesilda ^{[1
,2
]}

Achazi, Andreas J. ^{[3
,4
]}

Rohland, Philip ^{[1
,2
]}

Schroeter, Erik ^{[1
,2
]}

Muench, Simon ^{[1
,2
]}

Burges, Rene ^{[1
,2
]}

Pohl, K. Linus H. ^{[3
,4
]}

Mollenhauer, Doreen ^{[3
,4
]}

Hager, Martin D. ^{[1
,2
]}

Schubert, Ulrich S. ^{[1
,2
]}

机构：

[1] Friedrich Schiller Univ Jena, Lab Organ & Macromol Chem IOMC, Humboldtstr 10, D-07743 Jena, Germany

[2] Friedrich Schiller Univ Jena, Ctr Energy & Environm Chem Jena CEEC Jena, Philosophenweg 7a, D-07743 Jena, Germany

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

[4] Justus Liebig Univ Giessen, Ctr Mat Res, Heinrich Buff Ring 16, D-35392 Giessen, Germany

来源：

CHEMISTRY-A EUROPEAN JOURNAL | 2024年 / 30卷 / 06期

关键词：

anode materials; cyclic voltammetry; density functional theory calculations; redox moieties; AUXILIARY BASIS-SETS; ENERGY-STORAGE; ELECTRODE MATERIALS; LOW-COST; LITHIUM; ANOLYTE; DESIGN; ROBUST; MODEL;

D O I：

10.1002/chem.202302979

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Sustainability is one of the hot topics of today's research, in particular when it comes to energy-storage systems such as batteries. Redox-active molecules implemented in organic batteries represent a promising alternative to lithium-ion batteries, which partially rely on non-sustainable heavy metal salts. As an alternative, we propose benzothiazole, -oxazole and -imidazole derivatives as redox-active moieties for polymers in organic (radical) batteries. The target molecules were identified by a combination of theoretical and experimental approaches for the investigation of new organic active materials. Herein, we present the synthesis, electrochemical characterization and theoretical investigation of the proposed molecules, which can later be introduced into a polymer backbone and used in organic polymer batteries. Combining theory and experiment allows the screening of new active materials. Electrochemical properties of the redox moieties can be predicted accurately. Out of three classes of molecule (benzo-thiazole, -oxazole, -imidazole), benzoxazoles exhibit the best electrochemical properties and can be further introduced into or onto a polymeric backbone, with the aim of being used in organic polymer batteries.image

引用

页数：11

共 61 条

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