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Contemporary approaches in development of new materials for electrochemical energy conversion

机译:开发电化学能量转换新材料的当代方法

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摘要

The development of modern society is followed by increasing energy demands, highlighting the importance of sustainability of the energy system. In line with this task, electrochemistry has been set in the centre of modern research, offering a large number of solutions for energy conversion and storage. One of the main problems is the identification of new electrocatalytic materials which are used for energy conversion applications. A brief view on the use of modern computational techniques in discovery of new electrocatalysts is provided, mainly focusing on the electronic structure methods and the idea of catalytic descriptor. Using this approach, it is possible to screen many candidates for new electrocatalysts. However, the complexity of an electrified interface requires additional efforts to fully understand the properties of electrocatalytic materials.
机译:随着现代社会的发展,对能源的需求不断增长,突显了能源系统可持续性的重要性。为了完成这一任务,电化学已经成为现代研究的中心,为能源转换和存储提供了大量解决方案。主要问题之一是鉴定用于能量转换应用的新型电催化材料。简要介绍了在新的电催化剂发现中使用现代计算技术的过程,主要侧重于电子结构方法和催化描述符的思想。使用这种方法,可以筛选出许多新的电催化剂候选物。但是,带电界面的复杂性需要额外的努力来充分了解电催化材料的特性。

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