CAS OpenIR  > 中科院上海应用物理研究所2011-2020年
Real-time atomistic simulation of the Ostwald ripening of TiO(2)supported Au nanoparticles
Zhu, BE; Qi, R; Yuan, LN; Gao, Y
2020
Source PublicationNANOSCALE
ISSN2040-3364
Volume12Issue:37Pages:19142-19148
Subtype期刊论文
AbstractOstwald ripening (OR), one of the major processes of nanoparticle sintering, is critical for the rational design of functional nanomaterials. However, the atomistic mechanism of OR has not been fully understood, because the characterization of interparticle transport of atoms in real-time is challenging by either experiments or theoretical simulations. Thus, current understandings are based onad hocassumptions about the OR mechanism, which have never been confirmed yet at the atomic scale. Herein, we realized all-atom kinetic Monte Carlo simulation of sintering of TiO(2)supported Au nanoparticles (NPs) through the OR mechanism at millisecond timescales. We demonstrated that the "semi-spherical" assumption should be removed. The OR process was a stagewise process determined by different rate-determining steps, which is in contrast to the single-stage presumption. Au dimers, rather than monomers as generally assumed, were exchanged among different NPs. Besides, we proposed a new kinetic model for describing the determining rate of OR without presumptions. This work brings deeper insights into the atomistic OR mechanism and also paves the way for real-time monitoring of catalyst sintering at the atomic scale.
KeywordTRANSMISSION ELECTRON-MICROSCOPY PARTICLE-SIZE CATALYSTS NANOCLUSTERS CRYSTALS GROWTH GOLD
DOI10.1039/d0nr04571c
Indexed BySCI ; EI
Language英语
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Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/33106
Collection中科院上海应用物理研究所2011-2020年
Affiliation1.Chinese Acad Sci, Shanghai Adv Res Inst, Zhangjiang Lab, Shanghai 201210, Peoples R China
2.Chinese Acad Sci, Shanghai Inst Appl Phys, Key Lab Inteifacial Phys & Technol, Shanghai 201800, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
4.Harbin Univ Sci & Technol, Coll Chem & Environm Engn, Harbin 150040, Peoples R China
Recommended Citation
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Zhu, BE,Qi, R,Yuan, LN,et al. Real-time atomistic simulation of the Ostwald ripening of TiO(2)supported Au nanoparticles[J]. NANOSCALE,2020,12(37):19142-19148.
APA Zhu, BE,Qi, R,Yuan, LN,&Gao, Y.(2020).Real-time atomistic simulation of the Ostwald ripening of TiO(2)supported Au nanoparticles.NANOSCALE,12(37),19142-19148.
MLA Zhu, BE,et al."Real-time atomistic simulation of the Ostwald ripening of TiO(2)supported Au nanoparticles".NANOSCALE 12.37(2020):19142-19148.
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