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Structural characteristics of adlayer in heterogeneous catalysis
Sun, Fei1,2; Huang, Wen Lai1; Li, Jinghai1
2016-10-22
发表期刊CHEMICAL ENGINEERING SCIENCE
ISSN0009-2509
卷号153期号:OCT页码:87-92
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.
关键词Heterogeneous Structure Shannon Entropy Dominant Mechanism Competition Compromise Mesoscale
文章类型Article
WOS标题词Science & Technology ; Technology
DOI10.1016/j.ces.2016.07.014
收录类别SCI
语种英语
关键词[WOS]KINETIC PHASE-TRANSITIONS ; SURFACE-REACTION MODEL ; OXIDATION ; DYNAMICS
WOS研究方向Engineering
WOS类目Engineering, Chemical
项目资助者National Natural Science Foundation of China(91334102 ; Research Center for Mesoscience at Institute of Process Engineering, Chinese Academy of Sciences(COM2015A002) ; 91534104)
WOS记录号WOS:000381924900008
引用统计
被引频次:2[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ipe.ac.cn/handle/122111/21289
专题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
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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.
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