Adsorption of organic probes on silica through Lewis interactions: A comparison of experimental results and quantum chemical calculations

B. Granqvist; Thomas Sandberg; Matti Hotokka

doi:10.1016/j.jcis.2007.02.008

Adsorption of organic probes on silica through Lewis interactions: A comparison of experimental results and quantum chemical calculations

B. Granqvist, Thomas Sandberg, Matti Hotokka

Research output: Contribution to journal › Article › Scientific › peer-review

17 Citations (Scopus)

Abstract

The adsorption of organic probe molecules on a partly dehydroxylated silica (SiO2) surface has been studied in a non-aquatic and non-polar environment. These results were compared to, verified and explained by quantum chemical calculations on the same systems. Since the systems are water free and since the non-polar solvent cyclohexane is used in the experiments, the quantum chemical calculations are well comparable to the experimental results without any additional terms. The characterized surface was found to contain both Lewis acid and Lewis base sites and a good agreement between the experimentally determined and the calculated data was found. (C) 2007 Elsevier Inc. All rights reserved.

Original language	Undefined/Unknown
Pages (from-to)	369–376
Number of pages	8
Journal	Journal of Colloid and Interface Science
Volume	310
Issue number	2
DOIs	https://doi.org/10.1016/j.jcis.2007.02.008
Publication status	Published - 2007
MoE publication type	A1 Journal article-refereed

Keywords

adsorption
Lewis acid
Lewis base
probe molecules
quantum chemical calculations
silica

Access to Document

10.1016/j.jcis.2007.02.008

Cite this

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title = "Adsorption of organic probes on silica through Lewis interactions: A comparison of experimental results and quantum chemical calculations",

abstract = "The adsorption of organic probe molecules on a partly dehydroxylated silica (SiO2) surface has been studied in a non-aquatic and non-polar environment. These results were compared to, verified and explained by quantum chemical calculations on the same systems. Since the systems are water free and since the non-polar solvent cyclohexane is used in the experiments, the quantum chemical calculations are well comparable to the experimental results without any additional terms. The characterized surface was found to contain both Lewis acid and Lewis base sites and a good agreement between the experimentally determined and the calculated data was found. (C) 2007 Elsevier Inc. All rights reserved.",

keywords = "adsorption, Lewis acid, Lewis base, probe molecules, quantum chemical calculations, silica, adsorption, Lewis acid, Lewis base, probe molecules, quantum chemical calculations, silica, adsorption, Lewis acid, Lewis base, probe molecules, quantum chemical calculations, silica",

author = "B. Granqvist and Thomas Sandberg and Matti Hotokka",

year = "2007",

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volume = "310",

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journal = "Journal of Colloid and Interface Science",

issn = "0021-9797",

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TY - JOUR

T1 - Adsorption of organic probes on silica through Lewis interactions: A comparison of experimental results and quantum chemical calculations

AU - Granqvist, B.

AU - Sandberg, Thomas

AU - Hotokka, Matti

PY - 2007

Y1 - 2007

N2 - The adsorption of organic probe molecules on a partly dehydroxylated silica (SiO2) surface has been studied in a non-aquatic and non-polar environment. These results were compared to, verified and explained by quantum chemical calculations on the same systems. Since the systems are water free and since the non-polar solvent cyclohexane is used in the experiments, the quantum chemical calculations are well comparable to the experimental results without any additional terms. The characterized surface was found to contain both Lewis acid and Lewis base sites and a good agreement between the experimentally determined and the calculated data was found. (C) 2007 Elsevier Inc. All rights reserved.

AB - The adsorption of organic probe molecules on a partly dehydroxylated silica (SiO2) surface has been studied in a non-aquatic and non-polar environment. These results were compared to, verified and explained by quantum chemical calculations on the same systems. Since the systems are water free and since the non-polar solvent cyclohexane is used in the experiments, the quantum chemical calculations are well comparable to the experimental results without any additional terms. The characterized surface was found to contain both Lewis acid and Lewis base sites and a good agreement between the experimentally determined and the calculated data was found. (C) 2007 Elsevier Inc. All rights reserved.

KW - adsorption

KW - Lewis acid

KW - Lewis base

KW - probe molecules

KW - quantum chemical calculations

KW - silica

KW - adsorption

KW - Lewis acid

KW - Lewis base

KW - probe molecules

KW - quantum chemical calculations

KW - silica

KW - adsorption

KW - Lewis acid

KW - Lewis base

KW - probe molecules

KW - quantum chemical calculations

KW - silica

U2 - 10.1016/j.jcis.2007.02.008

DO - 10.1016/j.jcis.2007.02.008

M3 - Artikel

SN - 0021-9797

VL - 310

SP - 369

EP - 376

JO - Journal of Colloid and Interface Science

JF - Journal of Colloid and Interface Science

IS - 2

ER -