A simulation study on the topotactic transformations from aluminophosphate AlPO4-21 to AlPO4-25

J. Li; J. Yu; K. Wang; G. Zhu; R. Xu

doi:10.1021/ic010292k

A simulation study on the topotactic transformations from aluminophosphate AlPO₄-21 to AlPO₄-25

J. Li^*, J. Yu, K. Wang, G. Zhu, R. Xu

^*此作品的通讯作者

Jilin University

科研成果: 期刊稿件 › 文章 › 同行评审

16 引用（Scopus）

摘要

Aluminophosphate AlPO₄-21 (AWO), formulated |(CH₃)₂NH₂|[Al₃P₃O ₁₂(OH)], has been synthesized solvothermally by using dimethylamine as the template. Single-crystal X-ray diffraction analysis shows that AlPO₄-21 crystallizes in the monoclinic space group P2₁/n with a = 8.687(2) Å, b = 17.428(5) Å, c = 9.159(2) Å, β = 109.60(2)°, V = 1306.3(5) Å³, and Z = 4. XRD analysis shows that AlPO₄-21 transforms to AlPO₄-25 (ATV) upon calcination at 500 °C. The molecular dynamics simulation approach was used to investigate the topotactic transformations from AlPO₄-21. The simulation study suggests that AlPO₄-21 is energetically favored to transform to AlPO₄-25, as well as other hypothetical forms, by the changing of the UUDD chains to the UDUD chains.

源语言	英语
页（从-至）	5812-5817
页数	6
期刊	Inorganic Chemistry
卷	40
期	23
DOI	https://doi.org/10.1021/ic010292k
出版状态	已出版 - 5 11月 2001
已对外发布	是

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@article{a4e261b2b883458caf4bdc6214e4a9b0,

title = "A simulation study on the topotactic transformations from aluminophosphate AlPO4-21 to AlPO4-25",

abstract = "Aluminophosphate AlPO4-21 (AWO), formulated |(CH3)2NH2|[Al3P3O 12(OH)], has been synthesized solvothermally by using dimethylamine as the template. Single-crystal X-ray diffraction analysis shows that AlPO4-21 crystallizes in the monoclinic space group P21/n with a = 8.687(2) {\AA}, b = 17.428(5) {\AA}, c = 9.159(2) {\AA}, β = 109.60(2)°, V = 1306.3(5) {\AA}3, and Z = 4. XRD analysis shows that AlPO4-21 transforms to AlPO4-25 (ATV) upon calcination at 500 °C. The molecular dynamics simulation approach was used to investigate the topotactic transformations from AlPO4-21. The simulation study suggests that AlPO4-21 is energetically favored to transform to AlPO4-25, as well as other hypothetical forms, by the changing of the UUDD chains to the UDUD chains.",

author = "J. Li and J. Yu and K. Wang and G. Zhu and R. Xu",

year = "2001",

month = nov,

day = "5",

doi = "10.1021/ic010292k",

language = "English",

volume = "40",

pages = "5812--5817",

journal = "Inorganic Chemistry",

issn = "0020-1669",

publisher = "American Chemical Society",

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T1 - A simulation study on the topotactic transformations from aluminophosphate AlPO4-21 to AlPO4-25

AU - Li, J.

AU - Yu, J.

AU - Wang, K.

AU - Zhu, G.

AU - Xu, R.

PY - 2001/11/5

Y1 - 2001/11/5

N2 - Aluminophosphate AlPO4-21 (AWO), formulated |(CH3)2NH2|[Al3P3O 12(OH)], has been synthesized solvothermally by using dimethylamine as the template. Single-crystal X-ray diffraction analysis shows that AlPO4-21 crystallizes in the monoclinic space group P21/n with a = 8.687(2) Å, b = 17.428(5) Å, c = 9.159(2) Å, β = 109.60(2)°, V = 1306.3(5) Å3, and Z = 4. XRD analysis shows that AlPO4-21 transforms to AlPO4-25 (ATV) upon calcination at 500 °C. The molecular dynamics simulation approach was used to investigate the topotactic transformations from AlPO4-21. The simulation study suggests that AlPO4-21 is energetically favored to transform to AlPO4-25, as well as other hypothetical forms, by the changing of the UUDD chains to the UDUD chains.

AB - Aluminophosphate AlPO4-21 (AWO), formulated |(CH3)2NH2|[Al3P3O 12(OH)], has been synthesized solvothermally by using dimethylamine as the template. Single-crystal X-ray diffraction analysis shows that AlPO4-21 crystallizes in the monoclinic space group P21/n with a = 8.687(2) Å, b = 17.428(5) Å, c = 9.159(2) Å, β = 109.60(2)°, V = 1306.3(5) Å3, and Z = 4. XRD analysis shows that AlPO4-21 transforms to AlPO4-25 (ATV) upon calcination at 500 °C. The molecular dynamics simulation approach was used to investigate the topotactic transformations from AlPO4-21. The simulation study suggests that AlPO4-21 is energetically favored to transform to AlPO4-25, as well as other hypothetical forms, by the changing of the UUDD chains to the UDUD chains.

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JO - Inorganic Chemistry

JF - Inorganic Chemistry

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ER -

A simulation study on the topotactic transformations from aluminophosphate AlPO4-21 to AlPO4-25

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A simulation study on the topotactic transformations from aluminophosphate AlPO₄-21 to AlPO₄-25