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Electronic structures of efficient MBiO_-3(M= Li, Na, K, Ag) photocatalyst

Chinese Physics B 2016年第3期25卷 325-332页

作者：周文流赵宗彦 Faculty of Materials Science and Engineering Key Laboratory of Advanced Materials of Yunnan ProvinceKunming University of Science and Technology

In order to deepen the understanding of the relationship between fundamental properties （including： microstructure and composition） and photocatalytic performance, four bismuthate compounds, including： LiBiO3, NaBiO3, KBiO3, and AgBiO3, are regarded as research examples in the present work, because they have particular crystal structures and similar compositions. Using density functional theory calculations, their structural, electronic, and optical properties are inves- tigated and compared systematically. First of all, the calculated results of Crystal structures and optical properties are in agreement with available published experimental data. Based on the calculated results, it is found that the tunneled or layered micro-structural properties lead to the stronger interaction between bismuth and oxygen, and the weaker interaction between alkaline-earth metal and [BiO6] octahedron, resulting in the feature of multi-band gaps in the cases of LiBiO3, NaBiO3, and KBiO3. This conclusion is supported by the case of AgBiO3, in which the feature of multi-band gaps dis- appears, due to the stronger interaction between the noble metal and [BiO6] octahedron. These properties have significant advantages in the photocatalytic performance： absorbing low energy photons, rapidly transferring energy carriers. Fur- thermore, the features of electronic structures of bismuthate compounds are well reflected by the absorption spectra, which could be confirmed by experimental measurements in practice. Combined with the calculated results, it could be considered that the crystal structures and compositions of the photocatalyst determine the electronic structures and optical properties, and subsequently determine the corresponding photocatalytic performance. Thus, a novel Bi-based photocatalyst driven by visible-light could be designed by utilizing specific compositions to form favorable electronic structures or specific micro-structures to form a beneficial channel for energy carriers.

关键词： bismuthate photocatalysis electronic structure density functional theory calculations

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Synthesis and Characterization of [NH_3(CH_2)_2NH_2(CH_2)_2NH_3]BiCl_6

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Chinese Journal of Structural Chemistry 2006年第3期25卷 338-342页

作者：徐刚付明来蔡丽珍张章静郭国聪黄锦顺 State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter The Chinese Academy of Sciences

The title compound （[NH3（CH2）2NH2（CH2）2NH3]BiCl6, Mr= 527.88） has been synthesized by diffusion method and its crystal structure was determined by X-ray diffraction method. It crystallizes in orthorhombic, space group P212121 with a = 6.8444（4）, b = 13.6329（10）, c = 15.6641（12）A°, V= 1461.60（18）A°^3, Z= 4, Dc = 2.399 g/cm^3, F（000） = 984,μ（MoKα） = 13.132 mm^-1 and T = 293（2） K. The final R = 0.0294 and wR = 0.0490 for 2325 observed reflections with I 〉 2σ（I）. Each bismuth atom in the present compound is coordinated by six chlorine atoms to furnish a slightly distorted octahedral geometry. It is worthy to note that each adjacent [BiCl6]^3- and [H3dien]^3＋ entities are linked by hydrogen bonds to form two right- and left-handed helical double-chains running along the b axis. These two helical double-chains are interlaced into quadruple-stranded braid to give rise to a three- dimensional network. The optical absorption spectrum of the compound reveals the appearance of a sharp optical gap of 3.30 eV.

关键词： bismuthate halide hybrid inorganic-organic

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Mortar-Pestle and Microwave Assisted Regioselective Nitration of Aromatic Compounds in Presence of Certain Group V and VI Metal Salts under Solvent Free Conditions

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International Journal of Organic Chemistry 2012年第3期2卷 233-247页

作者： Sariah Sana Kancharla Rajendar Reddy Kamatala Chinna Rajanna Marri Venkateswarlu Mir Moazzam Ali Department of Chemistry Osmania University Hyderabad India

Solvent – free Mortar-pestle (grinding) and microwave-assisted nitration reactions (MWANR’s) underwent smoothly in the presence of group V and VI metal salts with high regio-selectivity for anilides, moderately- and non-activated aro-matic compounds. The reactions were conducted under solvent-free conditions, which afforded good to excellent yields. The observed reaction times in MW assisted conditions are in the range of only few minutes.

关键词： Nitration Mortar-Pestle Microwave-Assisted Nitration Ammonium Molybdate Potassium Chromate So-dium Tungstate Bismuth Nitrate Sodium bismuthate

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