Mechanism of Oxygen Exchange between CO2 and TiO2(101) Anatase

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F14%3A00426067" target="_blank" >RIV/61388955:_____/14:00426067 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1021/jp410420e" target="_blank" >http://dx.doi.org/10.1021/jp410420e</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/jp410420e" target="_blank" >10.1021/jp410420e</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Mechanism of Oxygen Exchange between CO2 and TiO2(101) Anatase

Popis výsledku v původním jazyce

The mechanism of oxygen exchange between CO2 and a defective anatase (101) surface was investigated by density functional theory calculations including corrections for long-range dispersion interactions and for on-site Coulomb interactions. The calculations identify a carbonate-like configuration at a surface oxygen defect site as the key intermediate species responsible for the oxygen exchange. The stability of this species, its vibrational frequencies, and the reaction barriers involved in the oxygenexchange mechanism are found to be highly dependent on the specific value of the Hubbard U correction used to describe the on-site Coulomb interactions within the GGA+U procedure. U parameter values that result in CO2 adsorption energies and reaction barriers for oxygen exchange consistent with the results of room-temperature experiments are smaller (U <= 2.5 eV) than those that reproduce the experimental band gap or location of defect states in the band gap of the reduced TiO2 crystal.

Název v anglickém jazyce

Mechanism of Oxygen Exchange between CO2 and TiO2(101) Anatase

Popis výsledku anglicky

The mechanism of oxygen exchange between CO2 and a defective anatase (101) surface was investigated by density functional theory calculations including corrections for long-range dispersion interactions and for on-site Coulomb interactions. The calculations identify a carbonate-like configuration at a surface oxygen defect site as the key intermediate species responsible for the oxygen exchange. The stability of this species, its vibrational frequencies, and the reaction barriers involved in the oxygenexchange mechanism are found to be highly dependent on the specific value of the Hubbard U correction used to describe the on-site Coulomb interactions within the GGA+U procedure. U parameter values that result in CO2 adsorption energies and reaction barriers for oxygen exchange consistent with the results of room-temperature experiments are smaller (U <= 2.5 eV) than those that reproduce the experimental band gap or location of defect states in the band gap of the reduced TiO2 crystal.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

—

Svazek periodika

118

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

12

Strana od-do

1628-1639

Kód UT WoS článku

000330252600026

EID výsledku v databázi Scopus

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