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Computational insights into charge storage mechanisms of supercapacitors

Xu, Kui and Shao, Hui and Lin, Zifeng and Merlet, Céline and Feng, Guang and Zhu, Jixin and Simon, Patrice Computational insights into charge storage mechanisms of supercapacitors. (2020) Energy & environmental materials, 3 (3). 235-246. ISSN 2575-0356

(Document in English)

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Official URL: https://doi.org/10.1002/eem2.12124


Computational modeling methods, including molecular dynamics (MD) and Monte Carlo (MC) simulations, and density functional theory (DFT), are receiving booming interests for exploring charge storage mechanisms of electrochemical energy storage devices. These methods can effectively be used to obtain molecular scale local information or provide clear explanations for novel experimental findings that cannot be directly interpreted through experimental investigations. This short review is dedicated to emphasizing recent advances in computational simulation methods for exploring the charge storage mechanisms in typical nanoscale materials, such as nanoporous carbon materials, 2D MXene materials, and metal-organic framework electrodes. Beyond a better understanding of charge storage mechanisms and experimental observations, fast and accurate enough models would be helpful to provide theoretical guidance and experimental basis for the design of new high-performance electrochemical energy storage devices.

Item Type:Article
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE)
Other partners > Huazhong University of Science and Technology (CHINA)
Université de Toulouse > Institut National Polytechnique de Toulouse - Toulouse INP (FRANCE)
Other partners > Sichuan University - SCU (CHINA)
Université de Toulouse > Université Toulouse III - Paul Sabatier - UT3 (FRANCE)
Other partners > Nanjing University of Science and Technology - NUST (CHINA)
Laboratory name:
Fundamental Research Funds for the Central Universities - National Natural Science Foundation of China - H2020 European Research Council - Sichuan Science and Technology Program
Deposited On:20 Oct 2020 10:08

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