Gas‐solid catalytic reactions with an extended DSMC model
Gas‐solid catalytic reactions with an extended DSMC model
复制标题
使用扩展 DSMC 模型的气固催化反应
DOI：
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发表时间：
2015
期刊：
影响因子：
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通讯作者：
L. Mädler
中科院分区：
文献类型：
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作者：
G. Pesch;N. Riefler;U. Fritsching;L. Ciacchi;L. Mädler
将一种基于分子随机碰撞（DSMC）的多孔固体扩散气体输运算法扩展到包括基本的非均相反应机制（吸附、共吸附、解吸和气体在固体表面的反应）。利用该模型，我们利用超高真空条件下Pd（111）表面的动力学参数，研究了过渡状态下高孔纳米颗粒层内CO的催化氧化。对不同温度下反应的研究表明，在动力学极限（低温）和扩散极限（高温）之间有一个明显的过渡。在高温和稳态条件下，多孔层呈现出三个不同反应速率的区域（反应器中毒区、有效反应区和CO耗损区），其延伸范围由CO浓度和质量输运限制决定。我们期望类似的研究有助于优化基于火焰喷雾热解制备的纳米颗粒层的气体传感器元件的结构。©2015美国化学工程师学会化学工程学报，61:2092-2103,2015
An algorithm of diffusive gas transport in porous solids based on random collisions of molecules (DSMC) is extended to include basic heterogeneous reaction mechanisms (adsorption, coadsorption, desorption, and reaction of gas species on the surface of the solid). With this model, we study the catalytic oxidation of CO inside highly porous nanoparticle layers in the transition regime using kinetic parameters from Pd(111) surfaces at ultra high vacuum conditions. Investigation of the reaction at different temperatures reveals a clear transition between a kinetic limit (low temperatures) and a diffusion limit (high temperatures). At high temperatures and under steady-state conditions, the porous layer shows three distinct regions with different reaction rates (reactor poisoning, an effective reaction region, and a region with CO depletion), whose extends are determined by CO concentration and mass-transport limitation. We expect that similar investigations help optimizing the structure of gas sensor elements based on nanoparticle layers fabricated with flame spray pyrolysis. © 2015 American Institute of Chemical Engineers AIChE J, 61: 2092–2103, 2015
影响因子：
2.8
作者：
T. Scanlon;E. Roohi;C. White;M. Darbandi;J. Reese
通讯作者：
T. Scanlon;E. Roohi;C. White;M. Darbandi;J. Reese
影响因子：
8.4
作者：
Grossmann, Katharina;Kovacs, Krisztina E.;Weimar, Udo
通讯作者：
Weimar, Udo