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

Chenglong Qiu; Yinbin Wang; Yuejin Li; Xiang Sun; Guilin Zhuang; Zihao Yao; Shengwei Deng; Jianguo Wang

Green Energy & Environment (Jul 2020)

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

Chenglong Qiu,
Yinbin Wang,
Yuejin Li,
Xiang Sun,
Guilin Zhuang,
Zihao Yao,
Shengwei Deng,
Jianguo Wang

Affiliations

Chenglong Qiu: Institute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou, 310032, China
Yinbin Wang: Institute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou, 310032, China
Yuejin Li: Institute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou, 310032, China
Xiang Sun: Institute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou, 310032, China
Guilin Zhuang: Institute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou, 310032, China
Zihao Yao: Institute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou, 310032, China
Shengwei Deng: Corresponding 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, China
Jianguo Wang: Corresponding 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, China

Journal volume & issue: Vol. 5, no. 3
pp. 322 – 332

Abstract

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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.

Published in Green Energy & Environment

ISSN: 2468-0257 (Online)
Publisher: KeAi Communications Co., Ltd.
Country of publisher: China
LCC subjects: Technology: Mechanical engineering and machinery: Renewable energy sources; Science: Biology (General): Ecology
Website: https://www.keaipublishing.com/en/journals/green-energy-and-environment/

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