Lee, Eung-Kyu Cho, Young Whan Yoon, Jong Kyu 2024-01-21T03:01:36Z 2024-01-21T03:01:36Z 2021-09-01 2006-06-08 0925-8388 https://pubs.kist.re.kr/handle/201004/135403 The possibility of Ti substitution for metal atoms in sodium alanates was investigated by means of the total energy and electronic structure calculations based on the first-principle density functional theory. The enthalpy changes of possible reactions between Ti and NaAIH(4) were calculated. The Ti substitution for Al or Na in NaAlH4 was found to be unfavorable, while the formation of TiAl3 was favorable thermodynamically. It is theoretically expected that the Ti substitution for Na and Al in NaAlH4 caused the lattice parameter to decrease, which contradicts the experimental observation that the lattice parameter did not significantly change by adding Ti. These results suggest that the role of titanium added in sodium alanates would not be a "doping" element but a catalyst. (c) 2005 Elsevier B.V. All rights reserved. English ELSEVIER SCIENCE SA X-RAY-DIFFRACTION HYDROGEN STORAGE MATERIALS SODIUM ALUMINUM HYDRIDES DOPED NAALH4 LITHIUM Ab-initio calculations of titanium solubility in NaAlH4 and Na3AlH6 Article 10.1016/j.jallcom.2005.08.056 1 JOURNAL OF ALLOYS AND COMPOUNDS, v.416, no.1-2, pp.245 - 249 JOURNAL OF ALLOYS AND COMPOUNDS 416 1-2 245 249 scie scopus 000238177200042 2-s2.0-33747485289 Chemistry, Physical Materials Science, Multidisciplinary Metallurgy & Metallurgical Engineering Chemistry Materials Science Metallurgy & Metallurgical Engineering Article X-RAY-DIFFRACTION HYDROGEN STORAGE MATERIALS SODIUM ALUMINUM HYDRIDES DOPED NAALH4 LITHIUM hydrogen storage materials complex metal hydrides sodium alanates titanium catalyst ab-initio calculations