Acceleration of material R&D process through rational design AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2019.01.009

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Computational material science has experienced three phases, i.e., structure-property calculations, crystal structure prediction, statistically driven design. In any case, structure-properties relation is the main outcome of any simulations and thus serves as a foundation for rational design, which requires a seamless collaboration among theoretical simulations, experimental characterizations and performance evaluations so as to accelerate the research and development (R&D) of functional materials. Rational design becomes feasible recently due to remarkable developments of computational algorithms and experimental characterizations. However, the realization of this concept remains challenges. In this review, we demonstrate how to design catalyst materials from scratch to their applications in sustainable energy storage and conversion. We conclude by pointing out several important challenges for future material design. Graphical abstract Schematics of rational material design which seamlessly combines experiments and theoretical simulations. Download : Download high-res image (111KB) Download : Download full-size image