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
发表期刊JOURNAL OF CHEMICAL PHYSICS
ISSN0021-9606
卷号143期号:14页码:
文章类型期刊文献
摘要In 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.
关键词Initio Molecular-dynamics Co Oxidation Metal Nanoparticles Catalytic-activity Pd Ensembles Adsorption Properties Coordination Numbers Surface Segregation Alloys Clusters
语种英语
WOS记录号WOS:000362971600026
引用统计
被引频次:4[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/24972
专题中科院上海应用物理研究所2011-2018年
通讯作者Guesmi, H (reprint author), CNRS ICG UMR 5253, Equipe MACS, 8 Rue Ecole Normale, F-34296 Montpellier, France.
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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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