Materials Design by Quantum-Chemical and other Theoretical/Computational\n Means: Applications to Energy Storage and Photoemissive Materials

2013/12/02 by Károly Németh, Nemeth, Karoly
Energy · Materials Science · #Advanced Photocatalysis Techniques #Electron and X-Ray Spectroscopy Techniques #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #TiO2 Photocatalysis and Solar Cells

paper · pdf · doi:10.48550/arxiv.1312.0699

openalex publication_date 2013/12/02 · openalex created_date 2022/10/03 · openalex updated_date 2026/07/28

Abstract

The present paper discusses some recent developments in the field of rational\ndesign for energy storage and photoemissive materials. Recent and new examples\nof designer materials for Li-ion and Li-air type batteries with high capacity\nand energy/power density as well as photoemissive materials with low\nworkfunctions and improved brightness are discussed as illustrative examples of\nhow quantum-chemical and other theoretical computational means can be used for\nrational materials design.\n

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