Study on the transformation from NaCl-type Na2TiO3 to layered titanate

被引：21

作者：

Liu, Y. H. ^{[1
]}

Zhao, W. ^{[1
]}

Wang, W. J. ^{[1
]}

Yang, X. ^{[1
]}

Chu, J. L. ^{[1
]}

Xue, T. Y. ^{[1
]}

Qi, T. ^{[1
]}

Wu, J. Y. ^{[2
]}

Wang, C. R. ^{[2
]}

机构：

[1] Chinese Acad Sci, Natl Engn Lab Hydromet Cleaner Prod Technol, Inst Proc Engn, Beijing 100190, Peoples R China

[2] Chinese Acad Sci, Key Lab Mol Nanostruct & Nanotechnol, Beijing Natl Lab Mol Sci, Inst Chem, Beijing 100190, Peoples R China

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2012年 / 73卷 / 03期

基金：

中国国家自然科学基金;

关键词：

Crystal structure; NANOTUBES; 1ST-PRINCIPLES; EXCHANGE; MOLECULES; SYSTEM;

D O I：

10.1016/j.jpcs.2011.11.009

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

NaCl-type crystal structure sodium titanate (Na2TiO3), which exhibits a unit cell parameter of a=4.49 angstrom, was obtained by high temperature molten salt reaction. An intermediate phase product with layered structure was prepared by leaching the obtained Na2TiO3. We propose that the layered titanate structure is composed of Na2TiO3 and H2O, corresponding to the host-layer and guest-substance, respectively. Furthermore, the crystal structures of layered titanate were optimized by the density functional theory (DFT). This indicates that water molecules are distributed in an orderly manner in the interlayer through the formation of hydrogen-bonded chain. Moreover, the position of the adjacent lamella translates to c/2 along the c-axis after the intercalation of water. (C) 2011 Elsevier Ltd. All rights reserved.

引用

页码：402 / 406

页数：5

共 23 条

[1] Derivation of force field parameters for TiO2-H2O systems from a initio calculations [J].