Ethanol adsorption on SrTiO3 surfaces

Arvids Stashans; Ricardo Viteri; Javier Torres

doi:10.1002/qua.20922

Ethanol adsorption on SrTiO₃ surfaces

Arvids Stashans^*
, Ricardo Viteri
, Javier Torres

^*Corresponding author for this work

Ingeniería Química

Universidad Técnica Particular de Loja
Universidad San Francisco de Quito

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

7 Scopus citations

Abstract

Using a quantum chemical method developed for crystalline systems and a periodic large unit cell (LUC) model, ethanol, CH₃CH₂OH, adsorption on the SrTiO₃ (001) surfaces is studied, considering both cubic and tetragonal lattices of the crystal. The investigation is carried out for the ethanol molecule as a whole complex and considering its decomposition into the ethylene and water. The structural and electronic effects involved in the adsorption are discussed. The obtained results predict a higher possibility of ethanol adsorption on the Ti-O₂ face of the SrTiO₃ (001) surfaces for both crystallographic lattices. The favored ethanol adsorption as a whole complex testifies the possibility of the ethanol molecule formation from the ethylene and water on the SrTiO₃ (001) surface with the former acting as a catalyst.

Original language	English
Pages (from-to)	1715-1719
Number of pages	5
Journal	International Journal of Quantum Chemistry
Volume	106
Issue number	7
DOIs	https://doi.org/10.1002/qua.20922
State	Published - Jun 2006

Keywords

Adsorption
Electronic structure
Ethanol
Periodic LUC model
SrTiO surface

Access to Document

10.1002/qua.20922

Cite this

@article{9f19a821be3245d0a8edd7e3210389bb,

title = "Ethanol adsorption on SrTiO3 surfaces",

abstract = "Using a quantum chemical method developed for crystalline systems and a periodic large unit cell (LUC) model, ethanol, CH3CH2OH, adsorption on the SrTiO3 (001) surfaces is studied, considering both cubic and tetragonal lattices of the crystal. The investigation is carried out for the ethanol molecule as a whole complex and considering its decomposition into the ethylene and water. The structural and electronic effects involved in the adsorption are discussed. The obtained results predict a higher possibility of ethanol adsorption on the Ti-O2 face of the SrTiO3 (001) surfaces for both crystallographic lattices. The favored ethanol adsorption as a whole complex testifies the possibility of the ethanol molecule formation from the ethylene and water on the SrTiO3 (001) surface with the former acting as a catalyst.",

keywords = "Adsorption, Electronic structure, Ethanol, Periodic LUC model, SrTiO surface",

author = "Arvids Stashans and Ricardo Viteri and Javier Torres",

year = "2006",

month = jun,

doi = "10.1002/qua.20922",

language = "Ingl{\'e}s",

volume = "106",

pages = "1715--1719",

journal = "International Journal of Quantum Chemistry",

issn = "0020-7608",

publisher = "John Wiley \& Sons Inc.",

number = "7",

}

TY - JOUR

T1 - Ethanol adsorption on SrTiO3 surfaces

AU - Stashans, Arvids

AU - Viteri, Ricardo

AU - Torres, Javier

PY - 2006/6

Y1 - 2006/6

N2 - Using a quantum chemical method developed for crystalline systems and a periodic large unit cell (LUC) model, ethanol, CH3CH2OH, adsorption on the SrTiO3 (001) surfaces is studied, considering both cubic and tetragonal lattices of the crystal. The investigation is carried out for the ethanol molecule as a whole complex and considering its decomposition into the ethylene and water. The structural and electronic effects involved in the adsorption are discussed. The obtained results predict a higher possibility of ethanol adsorption on the Ti-O2 face of the SrTiO3 (001) surfaces for both crystallographic lattices. The favored ethanol adsorption as a whole complex testifies the possibility of the ethanol molecule formation from the ethylene and water on the SrTiO3 (001) surface with the former acting as a catalyst.

AB - Using a quantum chemical method developed for crystalline systems and a periodic large unit cell (LUC) model, ethanol, CH3CH2OH, adsorption on the SrTiO3 (001) surfaces is studied, considering both cubic and tetragonal lattices of the crystal. The investigation is carried out for the ethanol molecule as a whole complex and considering its decomposition into the ethylene and water. The structural and electronic effects involved in the adsorption are discussed. The obtained results predict a higher possibility of ethanol adsorption on the Ti-O2 face of the SrTiO3 (001) surfaces for both crystallographic lattices. The favored ethanol adsorption as a whole complex testifies the possibility of the ethanol molecule formation from the ethylene and water on the SrTiO3 (001) surface with the former acting as a catalyst.

KW - Adsorption

KW - Electronic structure

KW - Ethanol

KW - Periodic LUC model

KW - SrTiO surface

UR - https://www.scopus.com/pages/publications/33646356724

U2 - 10.1002/qua.20922

DO - 10.1002/qua.20922

M3 - Artículo

AN - SCOPUS:33646356724

SN - 0020-7608

VL - 106

SP - 1715

EP - 1719

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 7

ER -

Ethanol adsorption on SrTiO₃ surfaces

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this