AN AB-INITIO STUDY OF METHANOL ADSORPTION IN ZEOLITES

被引：93

作者：

GALE, JD ^{[1
]}

CATLOW, CRA ^{[1
]}

CARRUTHERS, JR ^{[1
]}

机构：

[1] CRAY RES UK LTD, BRACKNELL RG12 4TQ, BERKS, ENGLAND

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 216卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(93)E1255-F

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：

Non-local density functional theory has been used to study the binding of methanol to cluster models for aluminosilicates. Physisorbed methanol is the most stable binding geometry while a methoxonium cation complexed to the fragments is found to be a transition state, not a local minimum. Calculated vibrational frequencies accord with those measured experimentally for the dominant species at low adsorbate pressures.

引用

页码：155 / 161

页数：7

共 27 条

[1] DENSITY FUNCTIONAL GAUSSIAN-TYPE-ORBITAL APPROACH TO MOLECULAR GEOMETRIES, VIBRATIONS, AND REACTION ENERGIES
ANDZELM, J
WIMMER, E
[J]. JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (02) : 1280 - 1303
[2] [Anonymous], 1986, AB INITIO MOL ORBITA
[3] AUE DH, 1979, GAS PHASE ION CHEM, V2, P1
[4] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR
BECKE, AD
[J]. PHYSICAL REVIEW A, 1988, 38 (06): : 3098 - 3100
[5] COMPUTATIONAL STUDIES OF ACID SITES IN ZSM-5 - DEPENDENCE ON CLUSTER SIZE
BRAND, HV
CURTISS, LA
ITON, LE
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (19) : 7725 - 7732
[6] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD
CEPERLEY, DM
ALDER, BJ
[J]. PHYSICAL REVIEW LETTERS, 1980, 45 (07) : 566 - 569
[7] Dirac PAM, 1930, P CAMB PHILOS SOC, V26, P376
[8] CHEMICAL APPLICATIONS OF DENSITY FUNCTIONAL THEORY - COMPARISON TO EXPERIMENT, HARTREE-FOCK, AND PERTURBATION-THEORY
FITZGERALD, G
ANDZELM, J
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1991, 95 (26) : 10531 - 10534
[9] GALE JD, UNPUB J PHYS CHEM
[10] ABINITIO CALCULATION OF THE ENERGY AND STRUCTURE OF SOLIDS
GILLAN, MJ
[J]. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1989, 85 : 521 - 536

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