A generalized formula for two-dimensional diffusion of CO in graphene nanoslits with different Pt loadings

被引：11

作者：

Qiu, Chenglong ^{[1
]}

Wang, Yinbin ^{[1
]}

Li, Yuejin ^{[1
]}

Sun, Xiang ^{[1
]}

Zhuang, Guilin ^{[1
]}

Yao, Zihao ^{[1
]}

Deng, Shengwei ^{[1
]}

Wang, Jianguo ^{[1
]}

机构：

[1] Zhejiang Univ Technol, Coll Chem Engn, Inst Ind Catalysis, State Key Lab Breeding Base Green Chem Synth Tech, Hangzhou 310032, Peoples R China

来源：

GREEN ENERGY & ENVIRONMENT | 2020年 / 5卷 / 03期

基金：

中国国家自然科学基金;

关键词：

Gas diffusion; Graphene nanoslits; Supported Pt nanoparticles; Molecular dynamics simulation; MOLECULAR-DYNAMICS; GOLD NANOPARTICLES; GAS-DIFFUSION; WATER; COEFFICIENTS; TEMPERATURE; VISCOSITY; OXIDATION; SURFACES; METHANOL;

D O I：

10.1016/j.gee.2020.04.012

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Catalytic performance of supported metal catalysts not only depends on the reactivity of metal, but also the adsorption and diffusion properties of gas molecules which are usually affected by many factors, such as temperature, pressure, properties of metal clusters and substrates, etc. To explore the impact of each of these macroscopic factors, we simulated the movement of CO molecules confined in graphene nanoslits with or without supported Pt nanoparticles. The results of molecular dynamics simulations show that the diffusion of gas molecules is accelerated with high temperature, low pressure or low surface-atom number of supported metals. Notably, the supported metal nanoparticles greatly affect the gas diffusion due to the adsorption of gas molecules. Furthermore, to bridge a quantitative relationship between microscopic simulation and macroscopic properties, a generalized formula is derived from the simulation data to calculate the diffusion coefficient. This work helps to advise the diffusion modulation of gas molecules via structural design of catalysts and regulation of reaction conditions. (C) 2020, Institute of Process Engineering, Chinese Academy of Sciences. Publishing services by Elsevier B.V. on behalf of KeAi Communications Co., Ltd.

引用

页码：322 / 332

页数：11

共 49 条

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