Materials design by quantum-chemical and other theoretical/computational means: Applications to energy storage and photoemissive materials
作者： Károly Németh
DOI: 10.1002/QUA.24616
关键词: Quantum chemical 、 Chemistry 、 High capacity 、 Engineering physics 、 Nanotechnology 、 Energy storage 、 Power density 、 Materials design 、 Rational design
摘要: The present article discusses some recent developments in the field of rational design for energy storage and photoemissive materials. Recent new examples designer materials Li-ion Li-air type batteries with high capacity energy/power density as well low workfunctions improved brightness are discussed illustrative how quantum-chemical other theoretical computational means can be used design. © 2014 Wiley Periodicals, Inc.
harvard.edu
sci-hub.se 参考文章(23)
Geoffroy Hautier, Anubhav Jain, Hailong Chen, Charles Moore, Shyue Ping Ong, Gerbrand Ceder, Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations Journal of Materials Chemistry. ,vol. 21, pp. 17147- 17153 ,(2011) , 10.1039/C1JM12216A
J. Paier, M. Marsman, K. Hummer, G. Kresse, I. C. Gerber, J. G. Ángyán, Screened hybrid density functionals applied to solids Journal of Chemical Physics. ,vol. 124, pp. 154709- ,(2006) , 10.1063/1.2187006
Fei Zhou, Matteo Cococcioni, Kisuk Kang, Gerbrand Ceder, THE LI INTERCALATION POTENTIAL OF LIMPO4 AND LIMSIO4 OLIVINES WITH M = FE, MN, CO, NI Electrochemistry Communications. ,vol. 6, pp. 1144- 1148 ,(2004) , 10.1016/J.ELECOM.2004.09.007
Brent C. Melot, J.-M. Tarascon, Design and preparation of materials for advanced electrochemical storage. Accounts of Chemical Research. ,vol. 46, pp. 1226- 1238 ,(2013) , 10.1021/AR300088Q
John P. Perdew, Adrienn Ruzsinszky, Gábor I. Csonka, Oleg A. Vydrov, Gustavo E. Scuseria, Lucian A. Constantin, Xiaolan Zhou, Kieron Burke, Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Physical Review Letters. ,vol. 100, pp. 136406- ,(2008) , 10.1103/PHYSREVLETT.100.136406
George Srajer, Károly Németh, Károly Németh, CO2/oxalate cathodes as safe and efficient alternatives in high energy density metal–air type rechargeable batteries RSC Advances. ,vol. 4, pp. 1879- 1885 ,(2014) , 10.1039/C3RA45528A
Jingsong Huang, Stephanie Kingsbury, Miklos Kertesz, Crystal packing of TCNQ anion π-radicals governed by intermolecular covalent π–π bonding: DFT calculations and statistical analysis of crystal structures Physical Chemistry Chemical Physics. ,vol. 10, pp. 2625- 2635 ,(2008) , 10.1039/B717752F
Hisanori Yamane, Shinichi Kikkawa, Mitsue Koizumi, High- and low-temperature phases of lithium boron nitride, Li3BN2: Preparation, phase relation, crystal structure, and ionic conductivity Journal of Solid State Chemistry. ,vol. 71, pp. 1- 11 ,(1987) , 10.1016/0022-4596(87)90135-6
Jon Baker, Tomasz Janowski, Krzysztof Wolinski, Peter Pulay, Recent developments in the PQS program Wiley Interdisciplinary Reviews: Computational Molecular Science. ,vol. 2, pp. 63- 72 ,(2012) , 10.1002/WCMS.80
S. Suhai, Quasiparticle energy-band structures in semiconducting polymers: Correlation effects on the band gap in polyacetylene Physical Review B. ,vol. 27, pp. 3506- 3518 ,(1983) , 10.1103/PHYSREVB.27.3506