Journal
CHEMICAL ENGINEERING SCIENCE
Volume 227, Issue -, Pages -Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ces.2020.115899
Keywords
Reaction-diffusion process; Mesoscale; Classical density functional theory; Electrode; Interfacial reaction
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Funding
- National Natural Science Foundation of China [21776070, 91534202, 91834301]
- Shanghai Rising Star Program [19QA1402400]
- Top 100 Talents Program of Sun Yat-sen University
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The mechanism of reaction-diffusion (RD) processes has great scientific and practical importance in many fields. However, theoretical studies of RD systems is limited by their multiscale and non-equilibrium nature. In this work, we propose an RD model on the basis of the classical density functional theory (CDFT) and reaction-diffusion equation (RDE), and applied it to an electrode system as an example. The model shows both long- and short-range behaviors in the RD system, which are different from the corresponding equilibrium systems. A gamma-shaped polarization curve consistent with experimental data is predicted. The model also indicates that the microscopic/mesoscopic RD process is correlated with macroscopic convection through the width of the diffusion region. (C) 2020 Elsevier Ltd. All rights reserved.
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