First-principles study of solvation effects on propylene carbonate reduction on defective hard carbon, for advanced sodium-ion battery anodes

RSC Advances 2026 Open access

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Authors: Jin-Song Kim, Myong-Jin Won, Won Ho Pak, Kum-Hui Pak, Chol Ryu, Chol‐Jun Yu
DOI: 10.1039/d5ra07677c
Cited by: 1
References: 60

Abstract

PC are lower than those of NaPC, where the PC solvent molecules enhance the binding strength of the adsorbate complex on the HC surface. Furthermore, we investigate the decomposition reaction mechanism of the PC molecule by calculating reaction heats and activation barriers, finding that one-electron reduction reactions are endothermic while two-electron ones are exothermic without reaction barriers at room temperature. These findings contribute to our atomistic understanding of the initial charge process of the HC anode and thus aid improvement of the first cycle efficiency of SIBs.

Fields of Study & Subjects

Advancements in Battery Materials Fiber-reinforced polymer composites Advanced Battery Materials and Technologies

Publication details

Journal / source
RSC Advances
Publisher
Royal Society of Chemistry (RSC)
Volume
16
Issue
6
Pages
5427–5436
Publication date
1 January 2026
Language
EN