Real-Time Simulation of Nonequilibrium Nanocrystal Transformations

doi:10.1002/adts.201800127

CORC > 上海应用物理研究所 > 中国科学院上海应用物理研究所 > 中科院上海应用物理研究所2011-2017年

	Real-Time Simulation of Nonequilibrium Nanocrystal Transformations
	Li, XY ; Zhu, BE ; Qi, R ; Gao, Y
刊名	ADVANCED THEORY AND SIMULATIONS
	2019
卷号	2 期号:1 页码:—
关键词	ENHANCED ELECTROCATALYTIC ACTIVITY IN-SITU HOLLOW NANOSTRUCTURES METAL NANOPARTICLES GLOBAL OPTIMIZATION GENERAL FORMATION SURFACE ENERGIES NANOCAGES GROWTH STABILITY
ISSN号	2513-0390
DOI	10.1002/adts.201800127
文献子类	期刊论文
英文摘要	Nanoscience relies on a vast variety of metastable nanostructures with specific properties in different applications. Whether these metastable structures retain their unique structures after long-time operation in real working conditions is a key question for evaluating their practical value. Here, the stability of a metastable nanostructure is shown, for example, the metallic hollow nanocrystals (hNCs), can be measured at macroscopic time scales (up to days) by a combined approach of density functional theory, all-atom kinetic Monte Carlo method, and a well-fitted nearest neighbor bonds model. The real-time simulation results give detailed information on the structural evolution of Pt nanocrystals at different temperatures, which reproduces the experimental observations well. Further studies reveal that the intrinsic instability of hNCs comes from the fact that the outer-surface refacetts faster than the inner-surface due to the coordination-number imbalance between them. Eliminating the driving force can efficiently stabilize the metastable nanostructures. Based on the above understanding, a general strategy is proposed for the rational design of highly stable metallic hNCs. This work not only provides insightful information and useful guidance for a wide variety of applications of hollow nanocatalysts but also paves the way for real-time simulations of complex nonequilibrium nanocrystal transformations in real conditions.
语种	英语
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/31791]
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.Chinese Acad Sci, Shanghai Inst Appl Phys, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China; 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Shanghai Inst Appl Phys, Div Interfacial Water, Shanghai 201800, Peoples R China;
推荐引用方式 GB/T 7714	Li, XY,Zhu, BE,Qi, R,et al. Real-Time Simulation of Nonequilibrium Nanocrystal Transformations[J]. ADVANCED THEORY AND SIMULATIONS,2019,2(1):—.
APA	Li, XY,Zhu, BE,Qi, R,&Gao, Y.(2019).Real-Time Simulation of Nonequilibrium Nanocrystal Transformations.ADVANCED THEORY AND SIMULATIONS,2(1),—.
MLA	Li, XY,et al."Real-Time Simulation of Nonequilibrium Nanocrystal Transformations".ADVANCED THEORY AND SIMULATIONS 2.1(2019):—.