Ab Initio Density Functional Calculations and Infra-Red Study of CO Interaction with Pd Atoms on θ-Al2O3 (010) Surface

Abstract The ab initio density functional theoretical studies show that energetics favor CO oxidation on single Pd atoms supported on θ-alumina. The diffuse reflectance infra-red spectroscopy (DRIFTS) results show that carbonates are formed as intermediates when single supported Pd atoms are exposed...

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Autores principales:	Chaitanya K. Narula, Lawrence F. Allard, Zili Wu
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/5e5b5de8809f4c1aa8d55f9ab994b1ee
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spelling	oai:doaj.org-article:5e5b5de8809f4c1aa8d55f9ab994b1ee2021-12-02T15:05:01ZAb Initio Density Functional Calculations and Infra-Red Study of CO Interaction with Pd Atoms on θ-Al2O3 (010) Surface10.1038/s41598-017-06405-72045-2322https://doaj.org/article/5e5b5de8809f4c1aa8d55f9ab994b1ee2017-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-06405-7https://doaj.org/toc/2045-2322Abstract The ab initio density functional theoretical studies show that energetics favor CO oxidation on single Pd atoms supported on θ-alumina. The diffuse reflectance infra-red spectroscopy (DRIFTS) results show that carbonates are formed as intermediates when single supported Pd atoms are exposed to a gaseous mixture of CO + O2. The rapid agglomeration of Pd atoms under CO oxidation conditions even at 6 °C leads to the presence of Pd particles along with single atoms during CO oxidation experiments. Thus, the observed CO oxidation has contributions from both single Pd atoms and Pd particles.Chaitanya K. NarulaLawrence F. AllardZili WuNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-8 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Chaitanya K. Narula Lawrence F. Allard Zili Wu Ab Initio Density Functional Calculations and Infra-Red Study of CO Interaction with Pd Atoms on θ-Al2O3 (010) Surface
description	Abstract The ab initio density functional theoretical studies show that energetics favor CO oxidation on single Pd atoms supported on θ-alumina. The diffuse reflectance infra-red spectroscopy (DRIFTS) results show that carbonates are formed as intermediates when single supported Pd atoms are exposed to a gaseous mixture of CO + O2. The rapid agglomeration of Pd atoms under CO oxidation conditions even at 6 °C leads to the presence of Pd particles along with single atoms during CO oxidation experiments. Thus, the observed CO oxidation has contributions from both single Pd atoms and Pd particles.
format	article
author	Chaitanya K. Narula Lawrence F. Allard Zili Wu
author_facet	Chaitanya K. Narula Lawrence F. Allard Zili Wu
author_sort	Chaitanya K. Narula
title	Ab Initio Density Functional Calculations and Infra-Red Study of CO Interaction with Pd Atoms on θ-Al2O3 (010) Surface
title_short	Ab Initio Density Functional Calculations and Infra-Red Study of CO Interaction with Pd Atoms on θ-Al2O3 (010) Surface
title_full	Ab Initio Density Functional Calculations and Infra-Red Study of CO Interaction with Pd Atoms on θ-Al2O3 (010) Surface
title_fullStr	Ab Initio Density Functional Calculations and Infra-Red Study of CO Interaction with Pd Atoms on θ-Al2O3 (010) Surface
title_full_unstemmed	Ab Initio Density Functional Calculations and Infra-Red Study of CO Interaction with Pd Atoms on θ-Al2O3 (010) Surface
title_sort	ab initio density functional calculations and infra-red study of co interaction with pd atoms on θ-al2o3 (010) surface
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/5e5b5de8809f4c1aa8d55f9ab994b1ee
work_keys_str_mv	AT chaitanyaknarula abinitiodensityfunctionalcalculationsandinfraredstudyofcointeractionwithpdatomsonthal2o3010surface AT lawrencefallard abinitiodensityfunctionalcalculationsandinfraredstudyofcointeractionwithpdatomsonthal2o3010surface AT ziliwu abinitiodensityfunctionalcalculationsandinfraredstudyofcointeractionwithpdatomsonthal2o3010surface
_version_	1718388958213177344

Ab Initio Density Functional Calculations and Infra-Red Study of CO Interaction with Pd Atoms on θ-Al2O3 (010) Surface

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