Structural characteristics of adlayer in heterogeneous catalysis

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	Structural characteristics of adlayer in heterogeneous catalysis
	Sun, Fei 1,2; Huang, Wen Lai 1; Li, Jinghai 1
刊名	CHEMICAL ENGINEERING SCIENCE
	2016-10-22
卷号	153 期号:OCT 页码:87-92
关键词	Heterogeneous structure Shannon entropy Dominant mechanism Competition Compromise Mesoscale
ISSN号	0009-2509
英文摘要	This paper explores the adsorbate distributions in the adlayer for a model system of heterogeneous catalysis, A+B -> AB. Relevant kinetic mechanisms are revealed in terms of Shannon entropy via kinetic Monte Carlo (KMC) simulations. It is reckoned that reactions account for the clustering of the adsorbates, whereas diffusion and desorption tend to homogenize the adsorbate distribution besides adsorption, and diffusion exhibits a relatively stronger role. The clustering tendency seems to compete with the homogenizing one, showing alternate dominance in microscale space and time. The compromise between these two tendencies was reflected as the extremal tendencies at the mesoscale and the macroscale. However, such extremal tendencies can be maximization or minimization of Shannon entropy, depending on the choice of the initial state, implying the insufficiency of a single extremal function of Shannon entropy. (C) 2016 Elsevier Ltd. All rights reserved.
WOS标题词	Science & Technology ; Technology
类目[WOS]	Engineering, Chemical
研究领域[WOS]	Engineering
关键词[WOS]	KINETIC PHASE-TRANSITIONS ; SURFACE-REACTION MODEL ; OXIDATION ; DYNAMICS
收录类别	SCI
语种	英语
WOS记录号	WOS:000381924900008
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/21289]
专题	过程工程研究所_多相复杂系统国家重点实验室
作者单位	1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, POB 353, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Sun, Fei,Huang, Wen Lai,Li, Jinghai. Structural characteristics of adlayer in heterogeneous catalysis[J]. CHEMICAL ENGINEERING SCIENCE,2016,153(OCT):87-92.
APA	Sun, Fei,Huang, Wen Lai,&Li, Jinghai.(2016).Structural characteristics of adlayer in heterogeneous catalysis.CHEMICAL ENGINEERING SCIENCE,153(OCT),87-92.
MLA	Sun, Fei,et al."Structural characteristics of adlayer in heterogeneous catalysis".CHEMICAL ENGINEERING SCIENCE 153.OCT(2016):87-92.