Experimental and computational optimization of Prussian blue analogues as high-performance cathodes for sodium-ion batteries: A review

Oh, Gwangeon; Kim, Junghoon; Kansara, Shivam; Kang, Hyokyeong; Jung, Hun-Gi; Sun, Yang-Kook; Hwang, Jang-Yeon

doi:10.1016/j.jechem.2024.02.013

Cited by 9 publications

(1 citation statement)

References 158 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This discrepancy highlights the altered ionic diffusion kinetics attributed to the Mn substitution. 18,37,38 Apart from the ionic kinetics, the electronic properties of NiHCF and Mn–NiHCF have also been compared through the total density of state (TDOS) and partial density of state (PDOS). From the TDOSs of NiHCF and Mn–NiHCF (Fig.…”

Section: Resultsmentioning

confidence: 99%

Enhanced redox kinetics of Prussian blue analogues for superior electrochemical deionization performance

Li,

Wang,

Han

et al. 2024

Chem. Sci.

View full text Add to dashboard Cite

show abstract

Section: Resultsmentioning

confidence: 99%

Enhanced redox kinetics of Prussian blue analogues for superior electrochemical deionization performance

Li,

Wang,

Han

et al. 2024

Chem. Sci.

View full text Add to dashboard Cite

show abstract

Molecular Dynamics Simulations for Electrocatalytic CO₂ Reduction: Bridging Macroscopic Experimental Observations and Microscopic Explanatory Mechanisms

He,

Wang,

et al. 2024

Adv Funct Materials

View full text Add to dashboard Cite

Electrocatalytic carbon dioxide reduction reaction (CO2RR) has been recognized as a promising route to convert carbon emissions to high‐value chemicals and fuels. Significant breakthroughs are usually inseparable from deeper understanding of reaction mechanisms. To this end, molecular dynamics (MD) simulations have been invaluable in providing detailed insights into elucidation of complex reaction pathways and prediction of overall electrochemical performance, thus bridging macroscopic experimental observations and microscopic explanatory mechanisms. Directed by MD simulations, tremendous efforts have been devoted toward enhancing the CO2RR with rational design of electrocatalyst and efficient construction of electrode/electrolyte interface. Herein, a comprehensive review of applications of MD simulations in CO2RR is emerged. To begin with, specific fundamentals along with familiar methods such as algorithm and force fields of various MD simulations have been summed up. Followed, employment of MD simulations in optimization of CO2RR is introduced, encompassing interpretation of electrocatalyst activity, explanation of electrolyte effect, and investigation of electrode microenvironment. Definitively, imminent challenges and avenues for optimization in future MD simulations are contemplated, envisioning this review as a guiding beacon for future endeavors aimed at harnessing MD simulations to propel CO2RR toward a realm of heightened efficiency, economic viability, and practical utility.

show abstract

Modification of Prussian blue analogues as high-performance cathodes for sodium-ion batteries

Huang,

Mu,

Meng

et al. 2024

Chemical Engineering Journal

View full text Add to dashboard Cite

Experimental and computational optimization of Prussian blue analogues as high-performance cathodes for sodium-ion batteries: A review

Cited by 9 publications

References 158 publications

Enhanced redox kinetics of Prussian blue analogues for superior electrochemical deionization performance

Enhanced redox kinetics of Prussian blue analogues for superior electrochemical deionization performance

Molecular Dynamics Simulations for Electrocatalytic CO₂ Reduction: Bridging Macroscopic Experimental Observations and Microscopic Explanatory Mechanisms

Modification of Prussian blue analogues as high-performance cathodes for sodium-ion batteries

Contact Info

Product

Resources

About

Experimental and computational optimization of Prussian blue analogues as high-performance cathodes for sodium-ion batteries: A review

Cited by 9 publications

References 158 publications

Enhanced redox kinetics of Prussian blue analogues for superior electrochemical deionization performance

Enhanced redox kinetics of Prussian blue analogues for superior electrochemical deionization performance

Molecular Dynamics Simulations for Electrocatalytic CO2 Reduction: Bridging Macroscopic Experimental Observations and Microscopic Explanatory Mechanisms

Modification of Prussian blue analogues as high-performance cathodes for sodium-ion batteries

Contact Info

Product

Resources

About

Molecular Dynamics Simulations for Electrocatalytic CO₂ Reduction: Bridging Macroscopic Experimental Observations and Microscopic Explanatory Mechanisms