A generalized formula for two-dimensional diffusion of CO in graphene nanoslits with different Pt loadings
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 th...
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doaj-ce726960cc804bc7a0dc5dea85730f3e2021-04-02T18:02:10ZengKeAi Communications Co., Ltd.Green Energy & Environment2468-02572020-07-0153322332A generalized formula for two-dimensional diffusion of CO in graphene nanoslits with different Pt loadingsChenglong Qiu0Yinbin Wang1Yuejin Li2Xiang Sun3Guilin Zhuang4Zihao Yao5Shengwei Deng6Jianguo Wang7Institute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou, 310032, ChinaInstitute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou, 310032, ChinaInstitute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou, 310032, ChinaInstitute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou, 310032, ChinaInstitute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou, 310032, ChinaInstitute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou, 310032, ChinaCorresponding authors.; Institute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou, 310032, ChinaCorresponding authors.; Institute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou, 310032, ChinaCatalytic 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.http://www.sciencedirect.com/science/article/pii/S2468025720300455Gas diffusionGraphene nanoslitsSupported Pt nanoparticlesMolecular dynamics simulation |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Chenglong Qiu Yinbin Wang Yuejin Li Xiang Sun Guilin Zhuang Zihao Yao Shengwei Deng Jianguo Wang |
spellingShingle |
Chenglong Qiu Yinbin Wang Yuejin Li Xiang Sun Guilin Zhuang Zihao Yao Shengwei Deng Jianguo Wang A generalized formula for two-dimensional diffusion of CO in graphene nanoslits with different Pt loadings Green Energy & Environment Gas diffusion Graphene nanoslits Supported Pt nanoparticles Molecular dynamics simulation |
author_facet |
Chenglong Qiu Yinbin Wang Yuejin Li Xiang Sun Guilin Zhuang Zihao Yao Shengwei Deng Jianguo Wang |
author_sort |
Chenglong Qiu |
title |
A generalized formula for two-dimensional diffusion of CO in graphene nanoslits with different Pt loadings |
title_short |
A generalized formula for two-dimensional diffusion of CO in graphene nanoslits with different Pt loadings |
title_full |
A generalized formula for two-dimensional diffusion of CO in graphene nanoslits with different Pt loadings |
title_fullStr |
A generalized formula for two-dimensional diffusion of CO in graphene nanoslits with different Pt loadings |
title_full_unstemmed |
A generalized formula for two-dimensional diffusion of CO in graphene nanoslits with different Pt loadings |
title_sort |
generalized formula for two-dimensional diffusion of co in graphene nanoslits with different pt loadings |
publisher |
KeAi Communications Co., Ltd. |
series |
Green Energy & Environment |
issn |
2468-0257 |
publishDate |
2020-07-01 |
description |
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. |
topic |
Gas diffusion Graphene nanoslits Supported Pt nanoparticles Molecular dynamics simulation |
url |
http://www.sciencedirect.com/science/article/pii/S2468025720300455 |
work_keys_str_mv |
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