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CO2 adsorption on anatase TiO2(101) surfaces: a combination of UHV-FTIRS and first-principles studies

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Abstract

The CO2 adsorption and dynamic behaviors on single crystal anatase TiO2(101) surfaces were investigated by UHV-FTIRS and first-principles calculations. The IRRAS results at 90 K show that the ν3(OCO) asymmetric stretching vibration of adsorbed CO2 exhibits band splitting at rather low CO2 coverage in p-polarized IR spectra for the IR beam incident along the [10[1 with combining macron]] direction. Co-adsorbed CO can prevent such band splitting. Ab initio molecular dynamics (AIMD) simulations revealed that the adsorbed CO2 at finite temperature does not keep a stationary adsorption state but keeps a certain swing motion: one end of the linear CO2 molecule binds to surface Ti5c sites and the other end swings within the (010) plane with a tilted angle distribution ranging from 10° to 60° relative to the [10[1 with combining macron]] direction. By suggesting a statistical model, we confirmed that it is the swing motion that results in the band splitting phenomenon of CO2 vibration in IR spectra. The co-adsorbed CO decreases the swing angle distribution ranging from 10° to 45° through the intermolecular interaction between CO and CO2, leading to the disappearance of CO2 band splitting.

Graphical abstract: CO2 adsorption on anatase TiO2(101) surfaces: a combination of UHV-FTIRS and first-principles studies

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Publication details

The article was received on 08 Aug 2017, accepted on 08 Nov 2017 and first published on 09 Nov 2017


Article type: Paper
DOI: 10.1039/C7CP05375D
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
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    CO2 adsorption on anatase TiO2(101) surfaces: a combination of UHV-FTIRS and first-principles studies

    Y. Cao, M. Yu, S. Qi, T. Wang, S. Huang, Z. Ren, S. Yan, S. Hu and M. Xu, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP05375D

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