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  CO2 Adsorption on Ti3O6-: A Novel Carbonate Binding Motif

Debnath, S., Song, X., Fagiani, M. R., Weichman, M. L., Gao, M., Maeda, S., et al. (2019). CO2 Adsorption on Ti3O6-: A Novel Carbonate Binding Motif. The Journal of Physical Chemistry C, 123(13), 8439-8446. doi:10.1021/acs.jpcc.8b10724.

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 Creators:
Debnath, Sreekanta1, 2, Author              
Song, Xiaowei2, Author              
Fagiani, Matias Ruben1, 2, Author              
Weichman, Marissa L.3, Author
Gao, Min4, 5, Author
Maeda, Satoshi5, 6, Author
Taketsugu, Tetsuya5, 6, 7, Author
Schöllkopf, Wieland2, Author              
Lyalin, Andrey7, Author
Neumark, Daniel M.3, 8, Author
Asmis, Knut R.1, Author
Affiliations:
1Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Linnéstrasse 2, D-04103 Leipzig, Germany, ou_persistent22              
2Molecular Physics, Fritz Haber Institute, Max Planck Society, ou_634545              
3Department of Chemistry, University of California, Berkeley, California 94720, United States, ou_persistent22              
4Institute for Catalysis, Hokkaido University, Sapporo 001-0021, Japan, ou_persistent22              
5Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo 060-0810, Japan, ou_persistent22              
6Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University, Sapporo 001-0021, Japan, ou_persistent22              
7Global Research Center for Environment and Energy based on Nanomaterials Science (GREEN), National Institute for Material Science (NIMS), Tsukuba 305-0044, Japan, ou_persistent22              
8Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States, ou_persistent22              

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 Abstract: CO2 adsorption on Ti3O6-, which serves as a model for an oxygen vacancy on a titania surface, is studied using infrared photodissociation (IRPD) spectroscopy in combination with density functional theory (DFT) and coupled cluster computations as well as a recently developed multi-component artificial force induced reaction method. The IRPD spectra of D2-tagged [Ti3O6(CO2)n]- with n = 1, 2 are reported in the spectral window of 450–2400 cm-1 and assigned based on a comparison to harmonic IR spectra from the DFT calculations. We find that CO2 binding leaves the unpaired electron largely unperturbed. The first two CO2 molecules adsorb chemically to Ti3O6- by incorporating a formally doubly negatively charged, either doubly or triply coordinated O-atom to form a bidentate or tridentate bridging carbonate dianion (CO32-), respectively. The latter binding motif exhibits a characteristic IR signature in the form of an intense doublet of peaks near 1400 cm-1 stemming from two antisymmetric carbonate stretching modes.

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Language(s): eng - English
 Dates: 2018-11-032018-12-122019-04-04
 Publication Status: Published in print
 Pages: 8
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jpcc.8b10724
 Degree: -

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Title: The Journal of Physical Chemistry C
  Abbreviation : J. Phys. Chem. C
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: 8 Volume / Issue: 123 (13) Sequence Number: - Start / End Page: 8439 - 8446 Identifier: ISSN: 1932-7447
CoNE: https://pure.mpg.de/cone/journals/resource/954926947766