Universal description of heating-induced reshaping preference of core-shell bimetallic nanoparticles | |
Zhao, Z; Xu, HX; Gao, Y; Cheng, DJ | |
刊名 | NANOSCALE |
2019 | |
卷号 | 11期号:3页码:1386—1395 |
关键词 | THERMAL STABILITIES MOLECULAR-DYNAMICS PHASE-TRANSITION AGCO NANOALLOYS SHAPE EVOLUTION SIZE CLUSTERS SURFACE SEGREGATION TEMPERATURE |
ISSN号 | 2040-3364 |
DOI | 10.1039/c8nr08889f |
文献子类 | 期刊论文 |
英文摘要 | To achieve universal description of the reshaping process of core-shell bimetallic nanoparticles, we combined the tight-binding Ising Hamiltonian model with molecular dynamic simulations to propose a general theoretical model at the atomic scale while considering the temperature, bond energy, atomic size, and surface energy effects. Based on this model, we can quantitatively analyze the tendency of core-shell structured bimetallic nanoparticles toward the reshaping phenomenon upon heating. By rapidly screening 196 types of bimetallic nanoparticles (containing transition metal elements from VIII to IIB groups in the fourth, fifth, and sixth rows of the periodic table), we identified forty-four kinds of bimetallic nanoparticles with reshaping tendency upon heating, which was validated by molecular dynamic simulations and available experimental results. With increasing temperature, the bimetallic nanoparticles with reshaping preference were transformed from an icosahedron to a star-like shape. In contrast, the structure of bimetallic nanoparticles without reshaping preference was transformed from an icosahedron to a sphere shape, which is usually considered to be the normal pre-melting phenomenon. Further structural analysis indicated that the reshaping of bimetallic nanoparticles could be ascribed to different diffusion mechanisms, where a dominant unidirectional mechanism leads to reshaped bimetallic nanoparticles and a bidirectional diffusion mechanism results in no-reshaped bimetallic nanoparticles. This study provides a deep insight into the origin of reshaping in bimetallic nanoparticles, and it may stimulate extensive studies on engineering bimetallic nanoparticles to switch on/off reshaping upon heating, for example, by modifying the structures, atomic arrangement or composites of bimetallic systems in future. |
语种 | 英语 |
内容类型 | 期刊论文 |
源URL | [http://ir.sinap.ac.cn/handle/331007/31894] |
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 |
作者单位 | 1.Beijing Univ Chem Technol, Beijing Key Lab Energy Environm Catalysis, State Key Lab Organ Inorgan Composites, Beijing 100029, Peoples R China; 2.Chinese Acad Sci, Shanghai Inst Appl Phys, Div Interfacial Water, Shanghai 201800, Peoples R China; 3.Chinese Acad Sci, Shanghai Inst Appl Phys, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China; 4.Chinese Acad Sci, Shanghai Adv Res Inst, Shanghai 201210, Peoples R China |
推荐引用方式 GB/T 7714 | Zhao, Z,Xu, HX,Gao, Y,et al. Universal description of heating-induced reshaping preference of core-shell bimetallic nanoparticles[J]. NANOSCALE,2019,11(3):1386—1395. |
APA | Zhao, Z,Xu, HX,Gao, Y,&Cheng, DJ.(2019).Universal description of heating-induced reshaping preference of core-shell bimetallic nanoparticles.NANOSCALE,11(3),1386—1395. |
MLA | Zhao, Z,et al."Universal description of heating-induced reshaping preference of core-shell bimetallic nanoparticles".NANOSCALE 11.3(2019):1386—1395. |
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