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Investigation of finite-size effects in chemical bonding of AuPd nanoalloys
Zhu, BE; Oguz, IC; Guesmi, H; Guesmi, H (reprint author), CNRS ICG UMR 5253, Equipe MACS, 8 Rue Ecole Normale, F-34296 Montpellier, France.
2015
Source PublicationJOURNAL OF CHEMICAL PHYSICS
ISSN0021-9606
Volume143Issue:14Pages:
Subtype期刊文献
AbstractIn this paper, the size-dependent changes in energetic, vibrational, and electronic properties of C-O gas molecule interacting with surface Pd atom of a variety of AuPd nanoalloy structures are investigated by means of first principles calculations. The variation in C-O adsorption energies, C-O vibration frequencies (nu(C-O)), and Pd d-bond centers (epsilon(d)) on a series of non-supported Aun-1-Pd-1 nanoparticles (with n varying from 13 to 147) and on two semi-finite surfaces are inspected with cluster size. We demonstrate for the first time that, with small AuPd bimetallic three-dimensional clusters as TOh(38), one can reach cluster size convergence even for such a sensitive observable as the adsorption energy on a metal surface. Indeed, the results show that the adsorbate-induced perturbation is extremely local and it only concerns the isolated Pd interacting with the reactive gas molecule. Except for 13 atom clusters, in which molecular behaviour is predominant, no finite-size effects are observed for surface Pd atom substituted in AuPd free nanoclusters above 38 atoms. (C) 2015 AIP Publishing LLC.
KeywordInitio Molecular-dynamics Co Oxidation Metal Nanoparticles Catalytic-activity Pd Ensembles Adsorption Properties Coordination Numbers Surface Segregation Alloys Clusters
Language英语
WOS IDWOS:000362971600026
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/24972
Collection中科院上海应用物理研究所2011-2018年
Corresponding AuthorGuesmi, H (reprint author), CNRS ICG UMR 5253, Equipe MACS, 8 Rue Ecole Normale, F-34296 Montpellier, France.
Recommended Citation
GB/T 7714
Zhu, BE,Oguz, IC,Guesmi, H,et al. Investigation of finite-size effects in chemical bonding of AuPd nanoalloys[J]. JOURNAL OF CHEMICAL PHYSICS,2015,143(14):—.
APA Zhu, BE,Oguz, IC,Guesmi, H,&Guesmi, H .(2015).Investigation of finite-size effects in chemical bonding of AuPd nanoalloys.JOURNAL OF CHEMICAL PHYSICS,143(14),—.
MLA Zhu, BE,et al."Investigation of finite-size effects in chemical bonding of AuPd nanoalloys".JOURNAL OF CHEMICAL PHYSICS 143.14(2015):—.
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