The importance of steric effects in the insertion compounds of transition metal oxides

被引：3

作者：

Cora, F ^{[1
]}

Catlow, CRA ^{[1
]}

机构：

[1] UCL Royal Inst Great Britain, London W1X 4BS, England

来源：

SOLID STATE IONICS | 1998年 / 112卷 / 1-2期

基金：

英国工程与自然科学研究理事会;

关键词：

transition metal oxides; insertion compounds; tungsten bronzes; ab initio calculations; steric repulsion;

D O I：

10.1016/S0167-2738(98)00223-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this communication we report on Quantum Mechanical, ab initio calculations, to investigate the migration of Na and K ions in the hexagonal tungsten bronzes. Comparison of the migration profile calculated for the bronzes with an idealised, Coulomb-only, description of the interaction between inserted ion and host oxide, allows a direct estimate of the steric repulsion energy; it is negligible in the case of Na, while it is calculated as 0.52 eV per inserted K ion in hexagonal K0.33WO3. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

收藏

页码：131 / 135

页数：5

相关论文

共 10 条

[1] An ab initio Hartree-Fock study of the cubic and tetragonal phases of bulk tungsten trioxide [J].

Cora, F ;

Patel, A ;

Harrison, NM ;

Dovesi, R ;

Catlow, CRA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1996, 118 (48) :12174-12182

[2] Transition metal oxide chemistry: Electronic structure study of WO3, ReO3, and NaWO3 [J].

Cora, F ;

Stachiotti, MG ;

Catlow, CRA ;

Rodriguez, CO .

JOURNAL OF PHYSICAL CHEMISTRY B, 1997, 101 (20) :3945-3952

[3]

DOVESI R, 1996, CRYSTAL 95 USERS MAN

[4] 3 KINDS OF FRAMEWORK STRUCTURES OF CORNER-SHARING WO6 OCTAHEDRA DERIVED FROM PEROXO-POLYTUNGSTATES AS A PRECURSOR [J].

KUDO, T ;

OI, J ;

KISHIMOTO, A ;

HIRATANI, M .

MATERIALS RESEARCH BULLETIN, 1991, 26 (08) :779-787

[5] Electrochromic materials [J].

Mortimer, RJ .

CHEMICAL SOCIETY REVIEWS, 1997, 26 (03) :147-156

[6] Rechargeable lithium batteries [J].

Owen, JR .

CHEMICAL SOCIETY REVIEWS, 1997, 26 (04) :259-267

[7] AB-INITIO STUDY OF THE STRUCTURAL-PROPERTIES OF LIF, NAF, KF, LICL, NACL, AND KCL [J].

PRENCIPE, M ;

ZUPAN, A ;

DOVESI, R ;

APRA, E ;

SAUNDERS, VR .

PHYSICAL REVIEW B, 1995, 51 (06) :3391-3396

[8] HEXAGONAL TUNGSTEN BRONZE SYNTHESIZED FROM POTASSIUM PEROXO-POLYTUNGSTATE AND ITS ELECTRICAL-PROPERTIES [J].

TSUYUMOTO, I ;

KISHIMOTO, A ;

KUDO, T .

SOLID STATE IONICS, 1993, 59 (3-4) :211-216

[9] NEUTRON-DIFFRACTION STUDIES OF CUBIC TUNGSTEN BRONZES [J].

WISEMAN, PJ ;

DICKENS, PG .

JOURNAL OF SOLID STATE CHEMISTRY, 1976, 17 (1-2) :91-100

[10] Keggin cluster formation by hydrothermal reaction of tungsten trioxide with methyl substituted ammonium: The crystal structure of two novel compounds, [NH2(CH3)(2)]6H2W12O40 center dot similar to 4H(2)O and [N(CH3)(4)]6H2W12O40 center dot 2H(2)O [J].

Zavalij, P ;

Guo, JD ;

Whittingham, MS ;

Jacobson, RA ;

Pecharsky, V ;

Bucher, CK ;

Hwu, SJ .

JOURNAL OF SOLID STATE CHEMISTRY, 1996, 123 (01) :83-92