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Adsorption of CO on oxygen preadsorbed neutral and charged gas phase Pd 4 clusters: A density functional study
Author(s) -
Kalita Bulumoni,
Deka Ramesh C.
Publication year - 2010
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21541
Subject(s) - cationic polymerization , chemistry , adsorption , cluster (spacecraft) , oxygen , gas phase , density functional theory , phase (matter) , inorganic chemistry , computational chemistry , organic chemistry , computer science , programming language
We present the results of a density functional calculation on adsorption of O 2 , CO, and their coadsorption at various sites of neutral, cationic, and anionic Pd 4 clusters. For all the clusters, the dissociative adsorption of oxygen sitting on Pd bridge sites is found to be preferable. Both O 2 and CO binding energies are found to be higher for the anionic Pd 4 cluster followed by cationic and neutral cluster. However, binding energies of O 2 or CO in the coadsorption complexes follow the trend: anionic > neutral > cationic. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010