An ab initio study of possible pathways in the thermal decomposition of NaAlH4

Journal of Solid State Chemistry

Volumn 181, Issue 11, 2008, Pages 3037-3043

  Ojwang, J G O ^a   van Santen, Rutger ^a   Jan Kramer, Gert ^a   Ke, Xuezhi ^b  

^a EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

^b EAST CHINA NORMAL UNIVERSITY   (China)

Author keywords

Crystals; Heats of formation; Hydrogen storage

Indexed keywords

ALUMINA; ALUMINUM; CRYSTALLOGRAPHY; DECOMPOSITION; DENSITY FUNCTIONAL THEORY; HYDROGEN; HYDROGEN STORAGE; LATTICE CONSTANTS; PHOTORESISTS; PYROLYSIS; REACTION KINETICS; STABILITY; THERMOCHEMISTRY; THERMOGRAVIMETRIC ANALYSIS;

AB INITIO STUDIES; ALANATE; ALUMINUM ATOMS; DECOMPOSITION PATHWAYS; FREQUENCY ANALYSES; HEAT OF FORMATIONS; HEATS OF FORMATION; IMAGINARY FREQUENCIES; INTERMEDIATE STATES; MASS TRANSPORTS; SOFT PHONONS; SPACE GROUPS; STRUCTURAL STABILITIES; THERMAL DECOMPOSITIONS;

SODIUM;

EID: 55649088476     PISSN: 00224596     EISSN: 1095726X     Source Type: Journal    
DOI: 10.1016/j.jssc.2008.08.010     Document Type: Article

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