Computational Approaches to Energy Materials

Computational Approaches to Energy Materials

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The development of materials for clean and efficient energy generation and storage is one of the most rapidly developing, multi-disciplinary areas of contemporary science, driven primarily by concerns over global warming, diminishing fossil-fuel reserves, the need for energy security, and increasing consumer demand for portable electronics. Computational methods are now an integral and indispensable part of the materials characterisation and development process. Computational Approaches to Energy Materials presents a detailed survey of current computational techniques for the development and optimization of energy materials, outlining their strengths, limitations, and future applications. The review of techniques includes current methodologies based on electronic structure, interatomic potential and hybrid methods. The methodological components are integrated into a comprehensive survey of applications, addressing the major themes in energy research. Topics covered include: a€c Introduction to computational methods and approaches a€c Modelling materials for energy generation applications: solar energy and nuclear energy a€c Modelling materials for storage applications: batteries and hydrogen a€c Modelling materials for energy conversion applications: fuel cells, heterogeneous catalysis and solid-state lighting a€c Nanostructures for energy applications This full colour text is an accessible introduction for newcomers to the field, and a valuable reference source for experienced researchers working on computational techniques and their application to energy materials.Energy. Conversion: Solid-State. Lighting. E. Kioupakisilz, P. Rinkem, A. Janottii, Q. Yanl, and CG. Van de Walle1 ... Although this technology was developed more than 100 years ago, it is still in use today. ... A variation is the halogen lamp, which contains a mix of halogen and inert gases in the bulb. ... This is much better than for incandescent bulbs, but still leaves considerable room for improvement.

Title:Computational Approaches to Energy Materials
Author:Richard Catlow, Alexey Sokol, Aron Walsh
Publisher:John Wiley & Sons - 2013-04-03


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