Molecular dynamics calculation of the vibrational spectra of OH groups in zeolites and on silica surfaces

被引：19

作者：

Ermoshin, VA ^{[1
]}

Smirnov, KS ^{[1
]}

Bougeard, D ^{[1
]}

机构：

[1] ST PETERSBURG STATE UNIV,INST PHYS,ST PETERSBURG 198904,RUSSIA

来源：

SURFACE SCIENCE | 1996年 / 368卷

基金：

俄罗斯基础研究基金会;

关键词：

amorphous surfaces; computer simulations; silicon oxides; vibrations of adsorbed molecules; zeolites;

D O I：

10.1016/S0039-6028(96)01043-6

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：

Ab initio calculations on small clusters were used to derive a potential for OH groups, permitting the study of their vibrational behavior in zeolites and on silica surfaces. The spectra calculated with the help of molecular dynamics are in good agreement with experimental data for the zeolites. In the case of surface hydroxyls, the Si-O stretching band and the angle bending modes are assigned.

引用

页码：147 / 151

页数：5

共 18 条

[1] ABINITIO CALCULATION OF VIBRATIONAL FORCE-FIELDS - DETERMINATION OF NONREDUNDANT SYMMETRY COORDINATES BY LEAST-SQUARE COMPONENT ANALYSIS [J].

ALLOUCHE, A ;

POURCIN, J .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1993, 49 (04) :571-580

[2]

ALLOUCHE A, 628 QCPE

[3]

AMOS RD, 1987, CADPAC CAMBRIDGE ANA

[4] Ab initio generalized valence force field for zeolite modelling .1. Siliceous zeolites [J].

Ermoshin, VA ;

Smirnov, KS ;

Bougeard, D .

CHEMICAL PHYSICS, 1996, 202 (01) :53-61

[5]

ERMOSHIN VA, IN PRESS CHEM PHYS

[6] MOLECULAR MECHANICS POTENTIAL FOR SILICA AND ZEOLITE CATALYSTS BASED ON AB-INITIO CALCULATIONS .2. ALUMINOSILICATES [J].

HILL, JR ;

SAUER, J .

JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (23) :9536-9550

[7] MOLECULAR MECHANICS POTENTIAL FOR SILICA AND ZEOLITE CATALYSTS BASED ON AB-INITIO CALCULATIONS .1. DENSE AND MICROPOROUS SILICA [J].

HILL, JR ;

SAUER, J .

JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (04) :1238-1244

[8] NOVEL ASPECTS OF MID AND FAR IR FOURIER SPECTROSCOPY APPLIED TO SURFACE AND ADSORPTION STUDIES ON SIO2 [J].

HOFFMANN, P ;

KNOZINGER, E .

SURFACE SCIENCE, 1987, 188 (1-2) :181-198

[9] FOURIER-TRANSFORM INFRARED STUDY OF THE PROTONATION OF THE ZEOLITIC LATTICE - INFLUENCE OF SILICON - ALUMINUM RATIO AND STRUCTURE [J].

JACOBS, WPJH ;

VANWOLPUT, JHMC ;

VANSANTEN, RA .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1993, 89 (08) :1271-1276

[10] OBSERVATION OF THE FUNDAMENTAL BENDING VIBRATIONS OF HYDROXYL-GROUPS IN HNA-Y ZEOLITE BY NEUTRON INELASTIC-SCATTERING [J].

JOBIC, H .

JOURNAL OF CATALYSIS, 1991, 131 (01) :289-293

← 1 2 →