Solid-State Materials for Clean Energy: Insights from Atomic-Scale Modeling
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for Clean Energy: Insights from AtomicScale Modeling M. Saiful Islam and Peter R. Slater
Abstract Fundamental advances in solid-state ionics for energy conversion and storage are crucial in addressing the global challenge of cleaner energy sources. This review aims to demonstrate the valuable role that modern computational techniques now play in providing deeper fundamental insight into materials for solid oxide fuel cells and rechargeable lithium batteries. The scope of contemporary work is illustrated by studies on topical materials encompassing perovskite-type proton conductors, gallium oxides with tetrahedral moieties, apatite-type silicates, and lithium iron phosphates. Key fundamental properties are examined, including mechanisms of ion migration, dopantdefect association, and surface structures and crystal morphologies.
Introduction One of the major challenges in the 21st century is the development of cleaner, sustainable sources of energy to deal with the environmental threat of global warming and the declining reserves of fossil fuels. A range of energy conversion and storage technologies, including fuel cells and lithium batteries, are being developed to help cut carbon emissions. The performance of these energy systems depends crucially on the properties of their component materials. Indeed, innovative materials chemistry lies at the center of advances that have already been made in this field,1 an excellent example being the rechargeable lithium battery, which has helped power the revolution in portable electronics. This review addresses new materials for two important “green” technologies: first, solid oxide fuel cells (SOFCs), which are suitable for combined heat and power generation in homes and other stationary applications;2,3 and second, rechargeable lithium batteries, which are essential to meet the requirements of future portable consumer equipment and hybrid electric vehicles.4–7 For the next generation of energy devices, the discovery and optimization of
high-performance materials are critical to future breakthroughs. This depends on exploring new classes of compounds and a better understanding of the fundamental science of ionically conducting solids (solid-state ionics) that underpin applied research. However, an atomic-scale understanding of the defect properties and conduction mechanisms in new complex systems is often lacking. Computer modeling techniques are now well-established tools in this field of solidstate ionics and have been applied successfully to studies of structures and dynamics of solids on the atomic- and nanoscale. A major theme of modeling work has been the strong interaction with experimental studies. The principal aims of computer modeling are (1) to complement and assist in the interpretation of experimental studies (e.g., diffraction, conductivity); (2) to investigate atomic-scale features (e.g., conduction paths, point defects, lithium insertion sites) that may be difficult to extract from experiment alone; and (3) to have a predictive role in the improvement of m
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