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Effect of CO Adsorption on Silver Based Nanoalloy Structural Study: CO Adsorption on Ag-Pt, Ag-Cu, Ag-Au Bimetallic Nanocluster, Density Functional Theory and Molecular Dynamics Study - Couverture souple

Taherkhani, Farid

 
9783659614873: Effect of CO Adsorption on Silver Based Nanoalloy Structural Study: CO Adsorption on Ag-Pt, Ag-Cu, Ag-Au Bimetallic Nanocluster, Density Functional Theory and Molecular Dynamics Study
Couverture souple
ISBN 10 : 3659614874 ISBN 13 : 9783659614873
Editeur : LAP LAMBERT Academic Publishing, 2017

Synopsis

Density function theory (DFT) has been used for adsorption of CO molecule on pure silver Ag38 and Ag37Pt compound with truncated octahedron nanostructures. DFT result shows that there is an anisotropic adsorption energy for CO molecule of pure silver TO nanocluster at the surface (100). When CO molecule adsorb on Pt atom, anisotropic adsorption energy of CO molecule increase at the surface(100). Pt as a disordering effect changes adsorption energy site of CO molecule on Ag37Pt TO nanocluster. Molecular dynamics (MD) result shows that self-diffusion of silver after CO molecule adsorption for Pt9Ag29 is more than those for Pt9Cu29, Pt9Au29 bimetallic nanocluster. For silver based bimetallic nano cluster with total 38 atoms, MD result shows that there is no regular trend for self-diffusion of silver atom versus impurity Pt, Au and Cu atom in Ag when CO molecule adsorb on Pt-Ag,Pt-Cu,Pt-Au bimetallic nanocluster.

Les informations fournies dans la section « Synopsis » peuvent faire référence à une autre édition de ce titre.

Présentation de l'éditeur

Density function theory (DFT) has been used for adsorption of CO molecule on pure silver Ag38 and Ag37Pt compound with truncated octahedron nanostructures. DFT result shows that there is an anisotropic adsorption energy for CO molecule of pure silver TO nanocluster at the surface (100). When CO molecule adsorb on Pt atom, anisotropic adsorption energy of CO molecule increase at the surface(100). Pt as a disordering effect changes adsorption energy site of CO molecule on Ag37Pt TO nanocluster. Molecular dynamics (MD) result shows that self-diffusion of silver after CO molecule adsorption for Pt9Ag29 is more than those for Pt9Cu29, Pt9Au29 bimetallic nanocluster. For silver based bimetallic nano cluster with total 38 atoms, MD result shows that there is no regular trend for self-diffusion of silver atom versus impurity Pt, Au and Cu atom in Ag when CO molecule adsorb on Pt-Ag,Pt-Cu,Pt-Au bimetallic nanocluster.

Biographie de l'auteur

Dr. Farid Taherkhani obtained his Ph.D. in chemistry from the Sharif University of Technology, Tehran, in 2011. He has worked on nanocluster material at the Istituto per i Processi Chimico-Fisici del CNR, Pisa, Italy. He has written around 40 papers in high ranked international journal and he was referee for 10 high ranked international journals.

Les informations fournies dans la section « A propos du livre » peuvent faire référence à une autre édition de ce titre.

Éditeur
LAP LAMBERT Academic Publishing
Date d'édition
2017
Langue
anglais
ISBN 10 
3659614874
ISBN 13 
9783659614873
Reliure
Broché
Nombre de pages
52
Coordonnées du fabricant
non disponible
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