Photo-sensitive 2D Arrangement of -OH/H2O on Brookite TiO2(210)

Lei Yang; Takumi Igarashi; Yu Cao; Eero Holmstrom; Kaito Hirata; Hitoshi Asakawa; Teruhisa Ohno; Takeshi Fukuma; Adam S. Foster

doi:10.1021/acs.jpcc.0c05151

Photo-sensitive 2D Arrangement of -OH/H2O on Brookite TiO2(210)

Lei Yang^*
, Takumi Igarashi
, Yu Cao
, Eero Holmstrom
, Kaito Hirata
, Hitoshi Asakawa
, Teruhisa Ohno
, Takeshi Fukuma
, Adam S. Foster

^*Corresponding author for this work

Max-Planck-Institut für Eisenforschung
Kanazawa University
Kyushu Institute of Technology

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

5 Citations (Scopus)

Abstract

The brookite phase of TiO2 is much less explored than the other two polymorphs, rutile and anatase, despite its potential applications in photo-catalytic CO2 reduction and water splitting. The first hydration layer and surface hydroxyl groups on the brookite (210) surface and their structural changes under photo-irradiation have been considered to play significant roles in such applications. Hence, in this work, we focus on studying them at the atomic scale using a combination of liquid-environment frequency modulation atomic force microscopy (FM-AFM) and density functional theory (DFT) calculations. The striped feature found in AFM images and its photo-switching behavior accompanied by photo-increased surface hydrophilicity are revealed by ab initio molecular dynamics simulations to originate from photo-sensitive two-dimensional arrangements of molecular and dissociative H2O and proton-hopping behavior. The formation mechanism of the arrangements is further clarified by DFT static and nudged-elastic-band calculations.

Original language	English
Pages (from-to)	19091-19100
Number of pages	10
Journal	Journal of Physical Chemistry C
Volume	124
Issue number	35
DOIs	https://doi.org/10.1021/acs.jpcc.0c05151
Publication status	Published - 3 Sept 2020
MoE publication type	A1 Journal article-refereed

Funding

The work has been performed under the project HPCEUROPA3 (INFRAIA-2016-1-730897), with the support of the EC Research Innovation Action under the H2020 Programme. L.Y. and A.S.F. acknowledge the use of the computational resources provided by the Aalto Science-IT project and CSC, Helsinki. The work was also supported in part by the RIKEN Center for Computational Science through the HPCI System Research project hp200002. L.Y. acknowledges Tong Liu for support on TOC graphic and cover art. L.Y. was supported by the Strategic Research Promotion Program (Core-to-Core Program) and the Startup Fund Allocation for Assistant Professor of Kanazawa University. A.S.F. was supported by the Academy of Finland (project no. 314862). Y.C. and T.O. acknowledge the ENEOS Hydrogen Trust Fund. This work was also supported by the World Premier International Research Center Initiative (WPI), MEXT, Japan; JSPS KAKENHI (no. 16H02111); and the JST ACT-C project.

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 13 Climate Action

Keywords

1ST PRINCIPLES SIMULATIONS
DENSITY-FUNCTIONAL THEORY
ATOMIC-FORCE MICROSCOPY
SELECTIVE SYNTHESIS
PHOTOINDUCED HYDROPHILICITY
NANOCRYSTALLINE BROOKITE
DEFLECTION SENSOR
PROTON-TRANSFER
LIQUID WATER
TIO2

Access to Document

10.1021/acs.jpcc.0c05151

Molecular resolution at solid-liquid interfaces
Foster, A. (Principal investigator), Toikka, N. (Project Member), Ranawat, Y. (Project Member), Määttä, P. (Project Member), Silveira Júnior, O. (Project Member), Morais Jaques, Y. (Project Member) & Kurki, L. (Project Member)
01/09/2018 → 31/08/2022
Project: Academy of Finland: Other research funding

Science-IT
Hakala, M. (Manager)
School of Science
Facility/equipment: Facility

Cite this

@article{61ed504a64034730a7c7605314387f3e,

title = "Photo-sensitive 2D Arrangement of -OH/H2O on Brookite TiO2(210)",

abstract = "The brookite phase of TiO2 is much less explored than the other two polymorphs, rutile and anatase, despite its potential applications in photo-catalytic CO2 reduction and water splitting. The first hydration layer and surface hydroxyl groups on the brookite (210) surface and their structural changes under photo-irradiation have been considered to play significant roles in such applications. Hence, in this work, we focus on studying them at the atomic scale using a combination of liquid-environment frequency modulation atomic force microscopy (FM-AFM) and density functional theory (DFT) calculations. The striped feature found in AFM images and its photo-switching behavior accompanied by photo-increased surface hydrophilicity are revealed by ab initio molecular dynamics simulations to originate from photo-sensitive two-dimensional arrangements of molecular and dissociative H2O and proton-hopping behavior. The formation mechanism of the arrangements is further clarified by DFT static and nudged-elastic-band calculations.",

keywords = "1ST PRINCIPLES SIMULATIONS, DENSITY-FUNCTIONAL THEORY, ATOMIC-FORCE MICROSCOPY, SELECTIVE SYNTHESIS, PHOTOINDUCED HYDROPHILICITY, NANOCRYSTALLINE BROOKITE, DEFLECTION SENSOR, PROTON-TRANSFER, LIQUID WATER, TIO2",

author = "Lei Yang and Takumi Igarashi and Yu Cao and Eero Holmstrom and Kaito Hirata and Hitoshi Asakawa and Teruhisa Ohno and Takeshi Fukuma and Foster, \{Adam S.\}",

note = "| openaire: EC/H2020/730897/EU//HPC-EUROPA3 ",

year = "2020",

month = sep,

day = "3",

doi = "10.1021/acs.jpcc.0c05151",

language = "English",

volume = "124",

pages = "19091--19100",

journal = "Journal of Physical Chemistry C",

issn = "1932-7447",

publisher = "American Chemical Society",

number = "35",

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TY - JOUR

T1 - Photo-sensitive 2D Arrangement of -OH/H2O on Brookite TiO2(210)

AU - Yang, Lei

AU - Igarashi, Takumi

AU - Cao, Yu

AU - Holmstrom, Eero

AU - Hirata, Kaito

AU - Asakawa, Hitoshi

AU - Ohno, Teruhisa

AU - Fukuma, Takeshi

AU - Foster, Adam S.

N1 - | openaire: EC/H2020/730897/EU//HPC-EUROPA3

PY - 2020/9/3

Y1 - 2020/9/3

N2 - The brookite phase of TiO2 is much less explored than the other two polymorphs, rutile and anatase, despite its potential applications in photo-catalytic CO2 reduction and water splitting. The first hydration layer and surface hydroxyl groups on the brookite (210) surface and their structural changes under photo-irradiation have been considered to play significant roles in such applications. Hence, in this work, we focus on studying them at the atomic scale using a combination of liquid-environment frequency modulation atomic force microscopy (FM-AFM) and density functional theory (DFT) calculations. The striped feature found in AFM images and its photo-switching behavior accompanied by photo-increased surface hydrophilicity are revealed by ab initio molecular dynamics simulations to originate from photo-sensitive two-dimensional arrangements of molecular and dissociative H2O and proton-hopping behavior. The formation mechanism of the arrangements is further clarified by DFT static and nudged-elastic-band calculations.

AB - The brookite phase of TiO2 is much less explored than the other two polymorphs, rutile and anatase, despite its potential applications in photo-catalytic CO2 reduction and water splitting. The first hydration layer and surface hydroxyl groups on the brookite (210) surface and their structural changes under photo-irradiation have been considered to play significant roles in such applications. Hence, in this work, we focus on studying them at the atomic scale using a combination of liquid-environment frequency modulation atomic force microscopy (FM-AFM) and density functional theory (DFT) calculations. The striped feature found in AFM images and its photo-switching behavior accompanied by photo-increased surface hydrophilicity are revealed by ab initio molecular dynamics simulations to originate from photo-sensitive two-dimensional arrangements of molecular and dissociative H2O and proton-hopping behavior. The formation mechanism of the arrangements is further clarified by DFT static and nudged-elastic-band calculations.

KW - 1ST PRINCIPLES SIMULATIONS

KW - DENSITY-FUNCTIONAL THEORY

KW - ATOMIC-FORCE MICROSCOPY

KW - SELECTIVE SYNTHESIS

KW - PHOTOINDUCED HYDROPHILICITY

KW - NANOCRYSTALLINE BROOKITE

KW - DEFLECTION SENSOR

KW - PROTON-TRANSFER

KW - LIQUID WATER

KW - TIO2

U2 - 10.1021/acs.jpcc.0c05151

DO - 10.1021/acs.jpcc.0c05151

M3 - Article

SN - 1932-7447

VL - 124

SP - 19091

EP - 19100

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 35

ER -

Photo-sensitive 2D Arrangement of -OH/H2O on Brookite TiO2(210)

Abstract

Funding

UN SDGs

Keywords

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Molecular resolution at solid-liquid interfaces

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