Hydration Structure of Brookite TiO2 (210)

Research output: Contribution to journalArticleScientificpeer-review

Standard

Hydration Structure of Brookite TiO2 (210). / Holmström, Eero; Ghan, Simiam; Asakawa, Hitoshi; Fujita, Yasuhiro; Fukuma, Takeshi; Kamimura, Sunao; Ohno, Teruhisa; Foster, Adam S.

In: Journal of Physical Chemistry C, Vol. 121, No. 38, 28.09.2017, p. 20790-20801.

Research output: Contribution to journalArticleScientificpeer-review

Harvard

Holmström, E, Ghan, S, Asakawa, H, Fujita, Y, Fukuma, T, Kamimura, S, Ohno, T & Foster, AS 2017, 'Hydration Structure of Brookite TiO2 (210)' Journal of Physical Chemistry C, vol. 121, no. 38, pp. 20790-20801. https://doi.org/10.1021/acs.jpcc.7b05524

APA

Holmström, E., Ghan, S., Asakawa, H., Fujita, Y., Fukuma, T., Kamimura, S., ... Foster, A. S. (2017). Hydration Structure of Brookite TiO2 (210). Journal of Physical Chemistry C, 121(38), 20790-20801. https://doi.org/10.1021/acs.jpcc.7b05524

Vancouver

Holmström E, Ghan S, Asakawa H, Fujita Y, Fukuma T, Kamimura S et al. Hydration Structure of Brookite TiO2 (210). Journal of Physical Chemistry C. 2017 Sep 28;121(38):20790-20801. https://doi.org/10.1021/acs.jpcc.7b05524

Author

Holmström, Eero ; Ghan, Simiam ; Asakawa, Hitoshi ; Fujita, Yasuhiro ; Fukuma, Takeshi ; Kamimura, Sunao ; Ohno, Teruhisa ; Foster, Adam S. / Hydration Structure of Brookite TiO2 (210). In: Journal of Physical Chemistry C. 2017 ; Vol. 121, No. 38. pp. 20790-20801.

Bibtex - Download

@article{c9ecfc75fdb840ec8e02fae7db35436b,
title = "Hydration Structure of Brookite TiO2 (210)",
abstract = "The interface of TiO2 and water has been heavily researched due to the photocatalytical capabilities of this system. Whereas the majority of existing work has targeted the rutile and anatase phases of TiO2, much less is known about the brookite phase. In this work, we use first-principles molecular dynamics simulations to find the hydration structure of the brookite (210) surface. We find both pure water and an aqueous solution of KCl to order laterally at the sites of surface Ti cations due to electrostatic and chemical considerations, qualitatively in agreement with experimental high-resolution atomic force microscopy measurements. A significant fraction of surface oxygens is hydroxylated for all cases, with up to 40{\%} realized for the aqueous solution at bulk coverage, a result originating in orientational constraints placed on water near the solvated K and Cl ions. Proton transfer is nearly equally frequent between the surface and liquid regions and within the liquid region, but the presence of K and Cl ions makes proton transfer less efficient.",
author = "Eero Holmstr{\"o}m and Simiam Ghan and Hitoshi Asakawa and Yasuhiro Fujita and Takeshi Fukuma and Sunao Kamimura and Teruhisa Ohno and Foster, {Adam S.}",
year = "2017",
month = "9",
day = "28",
doi = "10.1021/acs.jpcc.7b05524",
language = "English",
volume = "121",
pages = "20790--20801",
journal = "Journal of Physical Chemistry C",
issn = "1932-7447",
publisher = "AMERICAN CHEMICAL SOCIETY",
number = "38",

}

RIS - Download

TY - JOUR

T1 - Hydration Structure of Brookite TiO2 (210)

AU - Holmström, Eero

AU - Ghan, Simiam

AU - Asakawa, Hitoshi

AU - Fujita, Yasuhiro

AU - Fukuma, Takeshi

AU - Kamimura, Sunao

AU - Ohno, Teruhisa

AU - Foster, Adam S.

PY - 2017/9/28

Y1 - 2017/9/28

N2 - The interface of TiO2 and water has been heavily researched due to the photocatalytical capabilities of this system. Whereas the majority of existing work has targeted the rutile and anatase phases of TiO2, much less is known about the brookite phase. In this work, we use first-principles molecular dynamics simulations to find the hydration structure of the brookite (210) surface. We find both pure water and an aqueous solution of KCl to order laterally at the sites of surface Ti cations due to electrostatic and chemical considerations, qualitatively in agreement with experimental high-resolution atomic force microscopy measurements. A significant fraction of surface oxygens is hydroxylated for all cases, with up to 40% realized for the aqueous solution at bulk coverage, a result originating in orientational constraints placed on water near the solvated K and Cl ions. Proton transfer is nearly equally frequent between the surface and liquid regions and within the liquid region, but the presence of K and Cl ions makes proton transfer less efficient.

AB - The interface of TiO2 and water has been heavily researched due to the photocatalytical capabilities of this system. Whereas the majority of existing work has targeted the rutile and anatase phases of TiO2, much less is known about the brookite phase. In this work, we use first-principles molecular dynamics simulations to find the hydration structure of the brookite (210) surface. We find both pure water and an aqueous solution of KCl to order laterally at the sites of surface Ti cations due to electrostatic and chemical considerations, qualitatively in agreement with experimental high-resolution atomic force microscopy measurements. A significant fraction of surface oxygens is hydroxylated for all cases, with up to 40% realized for the aqueous solution at bulk coverage, a result originating in orientational constraints placed on water near the solvated K and Cl ions. Proton transfer is nearly equally frequent between the surface and liquid regions and within the liquid region, but the presence of K and Cl ions makes proton transfer less efficient.

UR - http://www.scopus.com/inward/record.url?scp=85030455157&partnerID=8YFLogxK

U2 - 10.1021/acs.jpcc.7b05524

DO - 10.1021/acs.jpcc.7b05524

M3 - Article

VL - 121

SP - 20790

EP - 20801

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

IS - 38

ER -

ID: 15781937