Phenylphosphonic Acid on Rutile TiO2(110): Using Theoretically Predicted O 1s Spectra to Identify the Adsorption Binding Modes

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F24%3A10492087" target="_blank" >RIV/00216208:11320/24:10492087 - isvavai.cz</a>

Result on the web

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=DDIuIl_EqO" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=DDIuIl_EqO</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpcc.4c03690" target="_blank" >10.1021/acs.jpcc.4c03690</a>

Result language

angličtina

Original language name

Phenylphosphonic Acid on Rutile TiO2(110): Using Theoretically Predicted O 1s Spectra to Identify the Adsorption Binding Modes

Original language description

We have studied the adsorption of phenylphosphonic acid on rutile TiO2(110)-(1 x 1) using high-resolution synchrotron-radiation photoelectron spectroscopy and near-edge X-ray absorption fine-structure spectroscopy (NEXAFS). Upon adsorption at room temperature, we observe a complex O 1s spectrum, a single P 2p multiplet and the disappearance of small polarons in the Ti 2p and valence-band regions. Upon heating to 450-500 K, the O 1s spectrum changes, an additional P 2p species appears, the polaron signals reappear even stronger and NEXAFS indicates a more flat-lying molecule. Using density functional theory (DFT), we have determined the most stable adsorption configurations on the surface. For these configurations, we have calculated the O 1s and P 2p binding-energy positions of all oxygen and phosphorus atoms, including the first three trilayers of the TiO2(110) substrate. In addition, we have used the orientations of the phenyl rings from the DFT structures to calculate the expected polar and azimuthal angular dependencies in carbon K-edge NEXAFS. This allows us to compare our calculated adsorption configurations with the experimental observations. Below 450 K, we find a singly deprotonated bidentate species to be in perfect agreement with the experimental data. Above 500 K, the desorption of water creates oxygen vacancies, and we find a mixed bidentate and rotated-tridentate adsorption structure to be in good agreement with the experimental observations.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10305 - Fluids and plasma physics (including surface physics)

Project

<a href="/en/project/LM2023072" target="_blank" >LM2023072: Surface Physics Laboratory – Hydrogen Technology Centre</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2024

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

1932-7455

Volume of the periodical

128

Issue of the periodical within the volume

30

Country of publishing house

US - UNITED STATES

Number of pages

19

Pages from-to

12735-12753

UT code for WoS article

001273662400001

EID of the result in the Scopus database

2-s2.0-85199108232