Document Detail


Acetylene hydrogenation on anatase TiO2(101) supported Pd4 cluster: oxygen deficiency effect.
MedLine Citation:
PMID:  22262281     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
Acetylene hydrogenation on both the perfect and oxygen defective anatase TiO(2)(101) surfaces supported Pd(4) cluster has been studied using density functional theory calculations with a Hubbard U correction (DFT + U). The adsorbed Pd(4) cluster on the perfect surface prefers to form a tetrahedral structure, while it likely moves to the oxygen defective site to form a distorted tetrahedral structure by removing a bridging oxygen atom. For the defective surface, it exhibits a stronger ability to capture Pd(4) cluster as charge transfer is significantly performed due to the oxygen deficiency. Moreover, it is found that the oxygen defective surface shows higher activity for acetylene hydrogenation, and the possible reason may lie in the weaker adsorption strength between the Pd cluster and the adsorbed molecules on the defective surface as compared to the case on the perfect surface.
Authors:
Jie Yang; Li-Xin Cao; Gui-Chang Wang
Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't     Date:  2012-01-20
Journal Detail:
Title:  Journal of molecular modeling     Volume:  18     ISSN:  0948-5023     ISO Abbreviation:  J Mol Model     Publication Date:  2012 Jul 
Date Detail:
Created Date:  2012-06-25     Completed Date:  2012-10-22     Revised Date:  2013-03-15    
Medline Journal Info:
Nlm Unique ID:  9806569     Medline TA:  J Mol Model     Country:  Germany    
Other Details:
Languages:  eng     Pagination:  3329-39     Citation Subset:  IM    
Affiliation:
Department of Chemistry and the Center of Theoretical Chemistry, Nankai University, Tianjin 300071, People's Republic of China.
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MeSH Terms
Descriptor/Qualifier:
Acetylene / chemistry*
Adsorption
Ethylenes / chemistry
Hydrogenation
Models, Chemical
Models, Molecular
Oxygen / chemistry*
Surface Properties
Titanium / chemistry*
Chemical
Reg. No./Substance:
0/Ethylenes; 15FIX9V2JP/titanium dioxide; 74-86-2/Acetylene; 7440-32-6/Titanium; 7782-44-7/Oxygen; 91GW059KN7/ethylene

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine


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