Ab Initio Density Functional Calculations and Infra-Red Study of CO Interaction with Pd Atoms on θ-Al(2)O(3) (010) Surface

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 gas...

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Autores principales: Narula, Chaitanya K., Allard, Lawrence F., Wu, Zili
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/PMC5524828/
https://www.ncbi.nlm.nih.gov/pubmed/28740154
http://dx.doi.org/10.1038/s41598-017-06405-7
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author Narula, Chaitanya K.
Allard, Lawrence F.
Wu, Zili
author_facet Narula, Chaitanya K.
Allard, Lawrence F.
Wu, Zili
author_sort Narula, Chaitanya K.
collection PubMed
description 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 + O(2). 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.
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spelling pubmed-55248282017-07-26 Ab Initio Density Functional Calculations and Infra-Red Study of CO Interaction with Pd Atoms on θ-Al(2)O(3) (010) Surface Narula, Chaitanya K. Allard, Lawrence F. Wu, Zili Sci Rep Article 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 + O(2). 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. Nature Publishing Group UK 2017-07-24 /pmc/articles/PMC5524828/ /pubmed/28740154 http://dx.doi.org/10.1038/s41598-017-06405-7 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
Narula, Chaitanya K.
Allard, Lawrence F.
Wu, Zili
Ab Initio Density Functional Calculations and Infra-Red Study of CO Interaction with Pd Atoms on θ-Al(2)O(3) (010) Surface
title Ab Initio Density Functional Calculations and Infra-Red Study of CO Interaction with Pd Atoms on θ-Al(2)O(3) (010) Surface
title_full Ab Initio Density Functional Calculations and Infra-Red Study of CO Interaction with Pd Atoms on θ-Al(2)O(3) (010) Surface
title_fullStr Ab Initio Density Functional Calculations and Infra-Red Study of CO Interaction with Pd Atoms on θ-Al(2)O(3) (010) Surface
title_full_unstemmed Ab Initio Density Functional Calculations and Infra-Red Study of CO Interaction with Pd Atoms on θ-Al(2)O(3) (010) Surface
title_short Ab Initio Density Functional Calculations and Infra-Red Study of CO Interaction with Pd Atoms on θ-Al(2)O(3) (010) Surface
title_sort ab initio density functional calculations and infra-red study of co interaction with pd atoms on θ-al(2)o(3) (010) surface
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5524828/
https://www.ncbi.nlm.nih.gov/pubmed/28740154
http://dx.doi.org/10.1038/s41598-017-06405-7
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