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The origin of 1560 cm(-1) band in experimental IR spectra of water adsorbed on TiO2 surface : Ab initio assessment. / Kevorkyants, Ruslan; Rudakova, Aida V.; Chizhov, Yuri V.; Bulanin, Kirill M.

в: Chemical Physics Letters, Том 662, 01.10.2016, стр. 97-101.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Kevorkyants, R, Rudakova, AV, Chizhov, YV & Bulanin, KM 2016, 'The origin of 1560 cm(-1) band in experimental IR spectra of water adsorbed on TiO2 surface: Ab initio assessment', Chemical Physics Letters, Том. 662, стр. 97-101. https://doi.org/10.1016/j.cplett.2016.09.014

APA

Kevorkyants, R., Rudakova, A. V., Chizhov, Y. V., & Bulanin, K. M. (2016). The origin of 1560 cm(-1) band in experimental IR spectra of water adsorbed on TiO2 surface: Ab initio assessment. Chemical Physics Letters, 662, 97-101. https://doi.org/10.1016/j.cplett.2016.09.014

Vancouver

Kevorkyants R, Rudakova AV, Chizhov YV, Bulanin KM. The origin of 1560 cm(-1) band in experimental IR spectra of water adsorbed on TiO2 surface: Ab initio assessment. Chemical Physics Letters. 2016 Окт. 1;662:97-101. https://doi.org/10.1016/j.cplett.2016.09.014

Author

Kevorkyants, Ruslan ; Rudakova, Aida V. ; Chizhov, Yuri V. ; Bulanin, Kirill M. / The origin of 1560 cm(-1) band in experimental IR spectra of water adsorbed on TiO2 surface : Ab initio assessment. в: Chemical Physics Letters. 2016 ; Том 662. стр. 97-101.

BibTeX

@article{e0886805685946f1b918bd06de6d8af3,
title = "The origin of 1560 cm(-1) band in experimental IR spectra of water adsorbed on TiO2 surface: Ab initio assessment",
abstract = "We present DFT study on vibrational spectrum of water layer on a surface of TiO2 which is modeled via Ti8O16 nanocluster. In contrast to v(2) mode's frequency of liquid water (1645 cm(-1)) for the water layer theory predicts considerably lower v2 frequency (1570 cm(-1)) which matches experimentally observed shoulder in IR spectrum (1560 cm(-1)). We demonstrate that the calculated v(2) frequencies depend linearly on a distance between adsorbed water molecules and a surface of Ti8O16 nanoclusterl We also show that hydrogen bonding strongly affects v(1) vibrational frequencies but leaves v(2) and v(3) ones almost intact. (C) 2016 Elsevier B.V. All rights reserved.",
keywords = "DFF, TiO2, Water adsorption, Vibrational mode's analysis, Infrared spectra, DENSITY-FUNCTIONAL THEORY, TITANIUM-DIOXIDE, POPULATION ANALYSIS, CARBON-MONOXIDE, BASIS-SETS, SPECTROSCOPY, NANOCLUSTER, DFT, ADSORPTION, MOLECULES",
author = "Ruslan Kevorkyants and Rudakova, {Aida V.} and Chizhov, {Yuri V.} and Bulanin, {Kirill M.}",
year = "2016",
month = oct,
day = "1",
doi = "10.1016/j.cplett.2016.09.014",
language = "Английский",
volume = "662",
pages = "97--101",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - The origin of 1560 cm(-1) band in experimental IR spectra of water adsorbed on TiO2 surface

T2 - Ab initio assessment

AU - Kevorkyants, Ruslan

AU - Rudakova, Aida V.

AU - Chizhov, Yuri V.

AU - Bulanin, Kirill M.

PY - 2016/10/1

Y1 - 2016/10/1

N2 - We present DFT study on vibrational spectrum of water layer on a surface of TiO2 which is modeled via Ti8O16 nanocluster. In contrast to v(2) mode's frequency of liquid water (1645 cm(-1)) for the water layer theory predicts considerably lower v2 frequency (1570 cm(-1)) which matches experimentally observed shoulder in IR spectrum (1560 cm(-1)). We demonstrate that the calculated v(2) frequencies depend linearly on a distance between adsorbed water molecules and a surface of Ti8O16 nanoclusterl We also show that hydrogen bonding strongly affects v(1) vibrational frequencies but leaves v(2) and v(3) ones almost intact. (C) 2016 Elsevier B.V. All rights reserved.

AB - We present DFT study on vibrational spectrum of water layer on a surface of TiO2 which is modeled via Ti8O16 nanocluster. In contrast to v(2) mode's frequency of liquid water (1645 cm(-1)) for the water layer theory predicts considerably lower v2 frequency (1570 cm(-1)) which matches experimentally observed shoulder in IR spectrum (1560 cm(-1)). We demonstrate that the calculated v(2) frequencies depend linearly on a distance between adsorbed water molecules and a surface of Ti8O16 nanoclusterl We also show that hydrogen bonding strongly affects v(1) vibrational frequencies but leaves v(2) and v(3) ones almost intact. (C) 2016 Elsevier B.V. All rights reserved.

KW - DFF

KW - TiO2

KW - Water adsorption

KW - Vibrational mode's analysis

KW - Infrared spectra

KW - DENSITY-FUNCTIONAL THEORY

KW - TITANIUM-DIOXIDE

KW - POPULATION ANALYSIS

KW - CARBON-MONOXIDE

KW - BASIS-SETS

KW - SPECTROSCOPY

KW - NANOCLUSTER

KW - DFT

KW - ADSORPTION

KW - MOLECULES

U2 - 10.1016/j.cplett.2016.09.014

DO - 10.1016/j.cplett.2016.09.014

M3 - статья

VL - 662

SP - 97

EP - 101

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -

ID: 7643790