Adsorption of CO on oxygen preadsorbed neutral and charged gas phase Pd 4  clusters: A density functional study | Zendy

Kalita Bulumoni | Zendy; Deka Ramesh C. | Zendy

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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

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