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First-Principles-Based Microkinetic Modeling of Methane Steam Reforming with Improved Description of Product Desorption | |
2021-09-02 | |
发表期刊 | JOURNAL OF PHYSICAL CHEMISTRY C |
ISSN | 1932-7447 |
卷号 | 125期号:34页码:18743-18751 |
发表状态 | 已发表 |
DOI | 10.1021/acs.jpcc.1c05745 |
摘要 | The method combining density functional theory (DFT) calculations with microkinetic modeling has attracted increasing attention in obtaining a deeper understanding of catalytic reactions. While product desorption is conventionally regarded as an equilibrated process in the microkinetic modeling, it might be influential to product selectivity when competing reactions should be considered. In this work, a complex reaction network is established first for the methane steam reforming reaction using the equilibrium and immobile models over Ni, Pd, and Pt surfaces. This provides a basis to further investigate the reaction mechanism and kinetic modeling results. The results show that when different desorption models are considered, the total activity regarding methane conversion and the coverage and DRC value of the main species at the steady state are the same on each surface. In contrast, the mechanism of CO2 formation is varied based on different desorption models. Consequently, the rate and selectivity of CO2 generation on each metal catalyst are significantly improved when the barrier of CO desorption is considered in the microkinetic modeling compared with the modeling only with barrierless CO desorption. |
收录类别 | SCIE ; EI |
语种 | 英语 |
WOS记录号 | WOS:000693413400020 |
出版者 | AMER CHEMICAL SOC |
原始文献类型 | Article |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/128178 |
专题 | 物质科学与技术学院 物质科学与技术学院_PI研究组_杨波组 物质科学与技术学院_硕士生 |
通讯作者 | Bo, Yang |
作者单位 | 1.School of Physical Science and Technology, ShanghaiTech University, Shanghai 201210, China 2.University of Chinese Academy of Sciences, Beijing 100049, China |
第一作者单位 | 物质科学与技术学院 |
通讯作者单位 | 物质科学与技术学院 |
第一作者的第一单位 | 物质科学与技术学院 |
推荐引用方式 GB/T 7714 | Wen, Zhu,Bo, Yang. First-Principles-Based Microkinetic Modeling of Methane Steam Reforming with Improved Description of Product Desorption[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2021,125(34):18743-18751. |
APA | Wen, Zhu,&Bo, Yang.(2021).First-Principles-Based Microkinetic Modeling of Methane Steam Reforming with Improved Description of Product Desorption.JOURNAL OF PHYSICAL CHEMISTRY C,125(34),18743-18751. |
MLA | Wen, Zhu,et al."First-Principles-Based Microkinetic Modeling of Methane Steam Reforming with Improved Description of Product Desorption".JOURNAL OF PHYSICAL CHEMISTRY C 125.34(2021):18743-18751. |
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