Investigation of finite-size effects in chemical bonding of AuPd nanoalloys
文献类型：期刊论文
| 作者 | Zhu, BE; Oguz, IC; Guesmi, H |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2015 |
| 卷号 | 143期号:14页码:— |
| 关键词 | INITIO MOLECULAR-DYNAMICS CO OXIDATION METAL NANOPARTICLES CATALYTIC-ACTIVITY PD ENSEMBLES ADSORPTION PROPERTIES COORDINATION NUMBERS SURFACE SEGREGATION ALLOYS CLUSTERS |
| ISSN号 | 0021-9606 |
| 通讯作者 | Guesmi, H (reprint author), CNRS ICG UMR 5253, Equipe MACS, 8 Rue Ecole Normale, F-34296 Montpellier, France. |
| 英文摘要 | 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000362971600026 |
| 公开日期 | 2016-03-08 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/24972]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 推荐引用方式 GB/T 7714 | Zhu, BE,Oguz, IC,Guesmi, H. 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.(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):—. |
入库方式： OAI收割
来源：上海应用物理研究所
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