Scenarios of polaron-involved molecular adsorption on reduced TiO2(110) surfaces

Abstract 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 TiO2(11...

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Autores principales:	Yunjun Cao, Min Yu, Shandong Qi, Shiming Huang, Tingting Wang, Mingchun Xu, Shujun Hu, Shishen Yan
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/3809b9393a1d4beeb8cd1cbc6decb8e0
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spelling	oai:doaj.org-article:3809b9393a1d4beeb8cd1cbc6decb8e02021-12-02T15:06:25ZScenarios of polaron-involved molecular adsorption on reduced TiO2(110) surfaces10.1038/s41598-017-06557-62045-2322https://doaj.org/article/3809b9393a1d4beeb8cd1cbc6decb8e02017-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-06557-6https://doaj.org/toc/2045-2322Abstract 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 TiO2(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 Ti5c 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.Yunjun CaoMin YuShandong QiShiming HuangTingting WangMingchun XuShujun HuShishen YanNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-7 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Yunjun Cao Min Yu Shandong Qi Shiming Huang Tingting Wang Mingchun Xu Shujun Hu Shishen Yan Scenarios of polaron-involved molecular adsorption on reduced TiO2(110) surfaces
description	Abstract 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 TiO2(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 Ti5c 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.
format	article
author	Yunjun Cao Min Yu Shandong Qi Shiming Huang Tingting Wang Mingchun Xu Shujun Hu Shishen Yan
author_facet	Yunjun Cao Min Yu Shandong Qi Shiming Huang Tingting Wang Mingchun Xu Shujun Hu Shishen Yan
author_sort	Yunjun Cao
title	Scenarios of polaron-involved molecular adsorption on reduced TiO2(110) surfaces
title_short	Scenarios of polaron-involved molecular adsorption on reduced TiO2(110) surfaces
title_full	Scenarios of polaron-involved molecular adsorption on reduced TiO2(110) surfaces
title_fullStr	Scenarios of polaron-involved molecular adsorption on reduced TiO2(110) surfaces
title_full_unstemmed	Scenarios of polaron-involved molecular adsorption on reduced TiO2(110) surfaces
title_sort	scenarios of polaron-involved molecular adsorption on reduced tio2(110) surfaces
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/3809b9393a1d4beeb8cd1cbc6decb8e0
work_keys_str_mv	AT yunjuncao scenariosofpolaroninvolvedmolecularadsorptiononreducedtio2110surfaces AT minyu scenariosofpolaroninvolvedmolecularadsorptiononreducedtio2110surfaces AT shandongqi scenariosofpolaroninvolvedmolecularadsorptiononreducedtio2110surfaces AT shiminghuang scenariosofpolaroninvolvedmolecularadsorptiononreducedtio2110surfaces AT tingtingwang scenariosofpolaroninvolvedmolecularadsorptiononreducedtio2110surfaces AT mingchunxu scenariosofpolaroninvolvedmolecularadsorptiononreducedtio2110surfaces AT shujunhu scenariosofpolaroninvolvedmolecularadsorptiononreducedtio2110surfaces AT shishenyan scenariosofpolaroninvolvedmolecularadsorptiononreducedtio2110surfaces
_version_	1718388441705611264

Scenarios of polaron-involved molecular adsorption on reduced TiO2(110) surfaces

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