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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Main Authors: Chenglong Qiu, Yinbin Wang, Yuejin Li, Xiang Sun, Guilin Zhuang, Zihao Yao, Shengwei Deng, Jianguo Wang
Format: Article
Language:English
Published: KeAi Communications Co., Ltd. 2020-07-01
Series:Green Energy & Environment
Subjects:
Online Access:http://www.sciencedirect.com/science/article/pii/S2468025720300455
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spelling 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
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