PMID- 37603036
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20230913
IS  - 1936-086X (Electronic)
IS  - 1936-0851 (Linking)
VI  - 17
IP  - 17
DP  - 2023 Sep 12
TI  - Enabling High-Capacitance Supercapacitors by Polyelectrolyte Brushes.
PG  - 17122-17130
LID - 10.1021/acsnano.3c04824 [doi]
AB  - Polyelectrolyte brushes (PEBs) hold excellent potential for designing 
      high-capacitance electrical double-layer capacitors (EDLCs), a crucial component 
      of supercapacitors. Both experiments and computational simulations have shown 
      their energy-storage advantage. However, the effect of PEBs on the energy storage 
      of EDLCs is not yet fully understood. Herein, we systematically study the 
      energy-storage effects of polyanionic (PA) and polycationic (PC) brushes using 
      polymer density functional theory (DFT). First, the application of polymer DFT in 
      polyelectrolyte-grafted EDLCs is successfully validated using molecular dynamics 
      simulations. With the help of polymer DFT, an interfacial adhesion microstructure 
      of the PA/PC brushes is observed. Most importantly, the results show that 
      polyelectrolyte-grafted EDLCs achieve a significant increase in capacitance at 
      low salt concentrations and surface voltages, offering an excellent 
      energy-storage advantage over traditional EDLCs. However, this advantage is 
      considerably diminished at high salt concentrations or surface voltages, showing 
      unusual salt- and voltage-dependent behaviors of energy-storage capacity. 
      Nonetheless, the PC-grafted EDLCs maintain their outstanding energy-storage 
      performance, even at relatively high salt concentrations and surface voltages. 
      These findings deepen our comprehension of PEBs at the molecular level and 
      provide insights for the molecular design of high-capacitance supercapacitors.
FAU - Qing, Leying
AU  - Qing L
AD  - Beijing National Laboratory for Molecular Sciences, State Key Laboratory of 
      Polymer Physics and Chemistry, Institute of Chemistry, Chinese Academy of 
      Sciences, Beijing 100190, P. R. China.
FAU - Jiang, Jian
AU  - Jiang J
AUID- ORCID: 0000-0003-4171-5275
AD  - Beijing National Laboratory for Molecular Sciences, State Key Laboratory of 
      Polymer Physics and Chemistry, Institute of Chemistry, Chinese Academy of 
      Sciences, Beijing 100190, P. R. China.
AD  - University of Chinese Academy of Sciences, Beijing 100049, P. R. China.
LA  - eng
PT  - Journal Article
DEP - 20230821
PL  - United States
TA  - ACS Nano
JT  - ACS nano
JID - 101313589
SB  - IM
OTO - NOTNLM
OT  - capacitance
OT  - density functional theory
OT  - molecular dynamics simulation
OT  - polyelectrolyte
OT  - supercapacitor
EDAT- 2023/08/21 12:42
MHDA- 2023/08/21 12:43
CRDT- 2023/08/21 10:53
PHST- 2023/08/21 12:43 [medline]
PHST- 2023/08/21 12:42 [pubmed]
PHST- 2023/08/21 10:53 [entrez]
AID - 10.1021/acsnano.3c04824 [doi]
PST - ppublish
SO  - ACS Nano. 2023 Sep 12;17(17):17122-17130. doi: 10.1021/acsnano.3c04824. Epub 2023 
      Aug 21.