Using computational screens for identifying 2D materials for rechargeable anodes

Two-dimensional (2D) materials are atomically thick crystals, that became popular in materials science because of their intriguing physical and chemical properties, that (sometimes very) different from their three-dimensional counterparts. They show great promise in the development of new optoelectronic and electronic devices, such as photodetectors, sensitive to polarization, crystals, oriented crystal orientation, and built-in digital inverters, as well as the potential to ease the transition to clean, renewable energy.

Graphene sheet, illustration.

Metal ion batteries, For example, It is widely used for this and other purposes, but to meet the growing needs of our society in the energy necessary to make considerable efforts to search for materials with optimal properties, such as high capacity, fast charging, high stability and ease of manufacture.

2D materials for lithium metal batteries, such as graphene, used to enhance the performance of lithium-ion batteries, They offer distinct advantages in terms of higher active surface area to increase the energy density, short distances ion diffusion and excellent electrical conductivity for increasing capacity, as well as mechanical flexibility and advanced interlayer spacing to improve the cycle performance.

but, Despite the rapid development in this area, variety and quantity of available 2D materials for commercial technologies is still very limited – especially those, suitable for battery electrodes – because studies so far have focused only on the elementary or binary materials.

Theoretical calculations play an important role in the verification of suitable materials for electrodes, rationalizing experimental observations and the provision of effective strategies to improve the battery performance. First principles of structural predictions were used to predict the unknown properties of atomic structures and to accelerate and simplify the search for new materials for desired applications without the need for synthesizing each of them. They can be used to determine the total energy of the structure and properties, or structural lookups can generate various patterns for this theoretical chemical composition.

In this way, chemical composition has an important influence on the material properties and should be considered when designing and checking. Computing screens allow researchers to efficiently identify, Element as various combinations may alter the material properties, and can help answer questions, which otherwise would require much time or would have been impossible, For example, What is the optimal combination of elements?

It also allows you to explore two-dimensional ternary or quaternary compounds (materials, that contain three or more elements), that not only enriches the variety of two-dimensional materials, but it can also lead to some unexpected and interesting properties. Physical screening element of an infinite number of combinations for a perfect anode, of course, inexpedient. Instead, researchers can use the computer model, to reduce the time and costs.

Modern theoretical descriptors are able to identify / investigate the adsorption site, diffusion barrier and container materials 2D. However, one of the problems is that, how can we ensure, The theoretical predictions are suitable for practical use in the lithium-metal batteries. While many 2D materials have been suggested by theoretical calculations, only a few can be used in practice. This becomes problematic, as most currently used in the calculations performed in vacuum and does not consider the influence of the external environment, such as battery electrolyte, or electric field, the material properties. In this way, development of more effective, detailed descriptors becomes necessary, if we want to move forward.

With the development of advanced theory and the emergence of new algorithms, as well as the emergence of new types of computing resources, design of materials with the help of computers has great potential for the study of new functional materials.

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