Contemporary approaches in development of new materials for electrochemical energy conversion

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.