ICCAS OpenIR
Monte Carlo simulation of diffusion of adsorption species on heterogeneous surface
Zhang, XG; Han, BX; Li, YW; Zhong, B; Peng, SY
2001
Source PublicationCHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
ISSN0251-0790
Volume22Issue:1Pages:118-121
AbstractMonte Carlo method was used to study the effect of diffusion of adsorbed hydrogen atoms on the methanol synthesis reaction behavior under a supercritical condition. The lattice model was employed to describe the surface processes, which included adsorption of reactants, surface reaction, surface diffusion of adsorbed species and re-adsorption of the product. The model converted Monte Carlo steps to the real time according to Botzzman equation. The results indicated that when the adsorbed hydrogen atoms diffused slowly, the active sites reached saturation and the turnover frequency (TOF) declined quickly, The magnitude of TOF was not influenced by the diffusion rate of adsorbed hydrogen atoms when it reached an enough high value.
KeywordMonte Carlo Simulation Surface Diffusion Turnover Frequency
Indexed BySCI
Language英语
WOS IDWOS:000167569400031
PublisherHIGHER EDUCATION PRESS
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Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/77724
Collection中国科学院化学研究所
Corresponding AuthorLi, YW
Affiliation1.Chinese Acad Sci, Inst Chem, Beijing 100080, Peoples R China
2.Chinese Acad Sci, Shanxi Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Peoples R China
Recommended Citation
GB/T 7714
Zhang, XG,Han, BX,Li, YW,et al. Monte Carlo simulation of diffusion of adsorption species on heterogeneous surface[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2001,22(1):118-121.
APA Zhang, XG,Han, BX,Li, YW,Zhong, B,&Peng, SY.(2001).Monte Carlo simulation of diffusion of adsorption species on heterogeneous surface.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,22(1),118-121.
MLA Zhang, XG,et al."Monte Carlo simulation of diffusion of adsorption species on heterogeneous surface".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 22.1(2001):118-121.
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