期刊
INORGANIC CHEMISTRY
卷 53, 期 21, 页码 11691-11698出版社
AMER CHEMICAL SOC
DOI: 10.1021/ic501726m
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资金
- German Science Foundation (DFG) [SPP 1415, SPP 1613]
- DEG Excellenz Cluster UniCat
delta-TaON was prepared by reaction of gaseous ammonia with an amorphous tantalum oxide precursor. As a representative of the anatase structure (aristotype) it crystallizes in the tetragonal crystal system with lattice parameters a = 391.954(16) pm and c = 1011.32(5) pm. At temperatures between 800 and 850 degrees C an irreversible phase transformation to baddeleyite-type beta-TaON is observed. While quantum-chemical calculations confirm the metastable character of d-TaON, its transformation to beta-TaON is kinetically controlled. The anion distribution of the anatase-type phase was studied theoretically. In agreement with previous studies, it was found that a configuration with maximal N-N distances is most stable. The calculated band edge energies indicate that delta-TaON is a promising photocatalytic material for redox reactions, e.g., water splitting.
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