The Influence of Alcohols in Driving the Morphology of Magnesium Chloride Nanocrystals

K. S. Thushara; MADDALENA D'AMORE; ALESSANDRO PIOVANO; Silvia BORDIGA; Elena Clara GROPPO

doi:10.1002/cctc.201700101

The Influence of Alcohols in Driving the Morphology of Magnesium Chloride Nanocrystals

K. S. Thushara, MADDALENA D'AMORE, ALESSANDRO PIOVANO, Silvia BORDIGA, Elena Clara GROPPO

Dipartimento di Scienze e Innovazione Tecnologica

Risultato della ricerca: Contributo su rivista › Articolo in rivista › peer review

Abstract

MgCl2 nanocrystals prepared in the presence of methanol and ethanol were characterized by complementing surface-science tools with a systematic quantum-mechanical investigation of the stability order (in terms of Gibbs free energy) of different MgCl2 surfaces in the presence of the two alcohols. Both alcohols drastically change the overall stability and the stability order of the exposed surfaces, mainly as a consequence of the entropic contribution to the Gibbs free energy, hence inhibiting or promoting crystal growth in certain directions. The environment-dependent occurrence of the MgCl2 surfaces may influence the structure and properties of the supported TixCl4@x sites in the MgCl2/TiCl4 precatalyst, which has important implications in the design of morphologically controlled Ziegler-Natta catalysts.

Lingua originale	Inglese
pagine (da-a)	1782-1787
Numero di pagine	6
Rivista	ChemCatChem
Volume	9
Numero di pubblicazione	10
DOI	https://doi.org/10.1002/cctc.201700101
Stato di pubblicazione	Pubblicato - 2017

Keywords

density functional calculations · IR spectroscopy · magnesium chloride · nanocrystals · Ziegler–Natta catalysts

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10.1002/cctc.201700101

https://hdl.handle.net/11579/200202

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title = "The Influence of Alcohols in Driving the Morphology of Magnesium Chloride Nanocrystals",

abstract = "MgCl2 nanocrystals prepared in the presence of methanol and ethanol were characterized by complementing surface-science tools with a systematic quantum-mechanical investigation of the stability order (in terms of Gibbs free energy) of different MgCl2 surfaces in the presence of the two alcohols. Both alcohols drastically change the overall stability and the stability order of the exposed surfaces, mainly as a consequence of the entropic contribution to the Gibbs free energy, hence inhibiting or promoting crystal growth in certain directions. The environment-dependent occurrence of the MgCl2 surfaces may influence the structure and properties of the supported TixCl4@x sites in the MgCl2/TiCl4 precatalyst, which has important implications in the design of morphologically controlled Ziegler-Natta catalysts.",

keywords = "density functional calculations · IR spectroscopy · magnesium chloride · nanocrystals · Ziegler–Natta catalysts, density functional calculations · IR spectroscopy · magnesium chloride · nanocrystals · Ziegler–Natta catalysts",

author = "Thushara, {K. S.} and MADDALENA D'AMORE and ALESSANDRO PIOVANO and Silvia BORDIGA and GROPPO, {Elena Clara}",

year = "2017",

doi = "10.1002/cctc.201700101",

language = "English",

volume = "9",

pages = "1782--1787",

journal = "ChemCatChem",

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publisher = "Wiley - VCH Verlag GmbH & CO. KGaA",

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T1 - The Influence of Alcohols in Driving the Morphology of Magnesium Chloride Nanocrystals

AU - Thushara, K. S.

AU - D'AMORE, MADDALENA

AU - PIOVANO, ALESSANDRO

AU - BORDIGA, Silvia

AU - GROPPO, Elena Clara

PY - 2017

Y1 - 2017

N2 - MgCl2 nanocrystals prepared in the presence of methanol and ethanol were characterized by complementing surface-science tools with a systematic quantum-mechanical investigation of the stability order (in terms of Gibbs free energy) of different MgCl2 surfaces in the presence of the two alcohols. Both alcohols drastically change the overall stability and the stability order of the exposed surfaces, mainly as a consequence of the entropic contribution to the Gibbs free energy, hence inhibiting or promoting crystal growth in certain directions. The environment-dependent occurrence of the MgCl2 surfaces may influence the structure and properties of the supported TixCl4@x sites in the MgCl2/TiCl4 precatalyst, which has important implications in the design of morphologically controlled Ziegler-Natta catalysts.

AB - MgCl2 nanocrystals prepared in the presence of methanol and ethanol were characterized by complementing surface-science tools with a systematic quantum-mechanical investigation of the stability order (in terms of Gibbs free energy) of different MgCl2 surfaces in the presence of the two alcohols. Both alcohols drastically change the overall stability and the stability order of the exposed surfaces, mainly as a consequence of the entropic contribution to the Gibbs free energy, hence inhibiting or promoting crystal growth in certain directions. The environment-dependent occurrence of the MgCl2 surfaces may influence the structure and properties of the supported TixCl4@x sites in the MgCl2/TiCl4 precatalyst, which has important implications in the design of morphologically controlled Ziegler-Natta catalysts.

KW - density functional calculations · IR spectroscopy · magnesium chloride · nanocrystals · Ziegler–Natta catalysts

UR - https://iris.uniupo.it/handle/11579/200202

U2 - 10.1002/cctc.201700101

DO - 10.1002/cctc.201700101

M3 - Article

SN - 1867-3880

VL - 9

SP - 1782

EP - 1787

JO - ChemCatChem

JF - ChemCatChem

IS - 10

ER -

The Influence of Alcohols in Driving the Morphology of Magnesium Chloride Nanocrystals

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Keywords

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