Scenarios of polaron-involved molecular adsorption on reduced TiO(2)(110) surfaces

The polaron introduced by the oxygen vacancy (Vo) dominates many surface adsorption processes and chemical reactions on reduced oxide surfaces. Based on IR spectra and DFT calculations of NO and CO adsorption, we gave two scenarios of polaron-involved molecular adsorption on reduced TiO(2)(110) surf...

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Autores principales: Cao, Yunjun, Yu, Min, Qi, Shandong, Huang, Shiming, Wang, Tingting, Xu, Mingchun, Hu, Shujun, Yan, Shishen
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5522416/
https://www.ncbi.nlm.nih.gov/pubmed/28733624
http://dx.doi.org/10.1038/s41598-017-06557-6
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author Cao, Yunjun
Yu, Min
Qi, Shandong
Huang, Shiming
Wang, Tingting
Xu, Mingchun
Hu, Shujun
Yan, Shishen
author_facet Cao, Yunjun
Yu, Min
Qi, Shandong
Huang, Shiming
Wang, Tingting
Xu, Mingchun
Hu, Shujun
Yan, Shishen
author_sort Cao, Yunjun
collection PubMed
description The polaron introduced by the oxygen vacancy (Vo) dominates many surface adsorption processes and chemical reactions on reduced oxide surfaces. Based on IR spectra and DFT calculations of NO and CO adsorption, we gave two scenarios of polaron-involved molecular adsorption on reduced TiO(2)(110) surfaces. For NO adsorption, the subsurface polaron electron transfers to a Ti:3d-NO:2p hybrid orbital mainly on NO, leading to the large redshifts of vibration frequencies of NO. For CO adsorption, the polaron only transfers to a Ti:3d state of the surface Ti(5c) cation underneath CO, and thus only a weak shift of vibration frequency of CO was observed. These scenarios are determined by the energy-level matching between the polaron state and the LUMO of adsorbed molecules, which plays a crucial role in polaron-adsorbate interaction and related catalytic reactions on reduced oxide surfaces.
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spelling pubmed-55224162017-07-26 Scenarios of polaron-involved molecular adsorption on reduced TiO(2)(110) surfaces Cao, Yunjun Yu, Min Qi, Shandong Huang, Shiming Wang, Tingting Xu, Mingchun Hu, Shujun Yan, Shishen Sci Rep Article The polaron introduced by the oxygen vacancy (Vo) dominates many surface adsorption processes and chemical reactions on reduced oxide surfaces. Based on IR spectra and DFT calculations of NO and CO adsorption, we gave two scenarios of polaron-involved molecular adsorption on reduced TiO(2)(110) surfaces. For NO adsorption, the subsurface polaron electron transfers to a Ti:3d-NO:2p hybrid orbital mainly on NO, leading to the large redshifts of vibration frequencies of NO. For CO adsorption, the polaron only transfers to a Ti:3d state of the surface Ti(5c) cation underneath CO, and thus only a weak shift of vibration frequency of CO was observed. These scenarios are determined by the energy-level matching between the polaron state and the LUMO of adsorbed molecules, which plays a crucial role in polaron-adsorbate interaction and related catalytic reactions on reduced oxide surfaces. Nature Publishing Group UK 2017-07-21 /pmc/articles/PMC5522416/ /pubmed/28733624 http://dx.doi.org/10.1038/s41598-017-06557-6 Text en © The Author(s) 2017 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Cao, Yunjun
Yu, Min
Qi, Shandong
Huang, Shiming
Wang, Tingting
Xu, Mingchun
Hu, Shujun
Yan, Shishen
Scenarios of polaron-involved molecular adsorption on reduced TiO(2)(110) surfaces
title Scenarios of polaron-involved molecular adsorption on reduced TiO(2)(110) surfaces
title_full Scenarios of polaron-involved molecular adsorption on reduced TiO(2)(110) surfaces
title_fullStr Scenarios of polaron-involved molecular adsorption on reduced TiO(2)(110) surfaces
title_full_unstemmed Scenarios of polaron-involved molecular adsorption on reduced TiO(2)(110) surfaces
title_short Scenarios of polaron-involved molecular adsorption on reduced TiO(2)(110) surfaces
title_sort scenarios of polaron-involved molecular adsorption on reduced tio(2)(110) surfaces
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5522416/
https://www.ncbi.nlm.nih.gov/pubmed/28733624
http://dx.doi.org/10.1038/s41598-017-06557-6
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