Decoupled Ion Transport in Protein-Based Solid Electrolyte through Ab Initio Calculations and Experiments
- 23 September 2021
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry Letters
- Vol. 12 (39), 9429-9435
- https://doi.org/10.1021/acs.jpclett.1c02412
Abstract
Decoupling the ion motion and segmental relaxation is significant for developing advanced solid polymer electrolytes with high ionic conductivity and high mechanical properties. Our previous work proposed a decoupled ion transport in a novel protein-based solid electrolyte. Herein, we investigate the detailed ion interaction/transport mechanisms through first-principles density functional theory (DFT) calculations in a vacuum space. Specifically, we study the important roles of charged amino acids from proteins. Our results show that the charged amino acids (i.e., Arg and Lys) can strongly lock anions (ClO4–). When locked at a proper position (determined from the molecular structure of amino acids), the anions can provide additional hopping sites and facilitate Li+ transport. The findings are supported from our experiments of two protein solid electrolytes, in which the soy protein (with plenty of charged amino acids) electrolyte shows much higher ionic conductivity and lower activation energy in comparison to the zein (lack of charged amino acids) electrolyte.Funding Information
- Division of Chemical, Bioengineering, Environmental, and Transport Systems (CBET 1929236)
This publication has 27 references indexed in Scilit:
- Structure and Ionic Conductivity of Li2S–P2S5 Glass Electrolytes Simulated with First-Principles Molecular DynamicsFrontiers in Energy Research, 2016
- Amorphous Na2Si2O5 as a fast Na+ conductor: an ab initio molecular dynamics simulationJournal of Materials Chemistry A, 2015
- Poly(ethylene oxide)-based electrolytes for lithium-ion batteriesJournal of Materials Chemistry A, 2015
- Structure and ionic conductivity of ionic liquid embedded PEO- LiCF3SO3 polymer electrolyteAIP Advances, 2014
- Decoupling of Ionic Transport from Segmental Relaxation in Polymer ElectrolytesPhysical Review Letters, 2012
- Decoupling Ionic Conductivity from Structural Relaxation: A Way to Solid Polymer Electrolytes?Macromolecules, 2011
- Improved grid‐based algorithm for Bader charge allocationJournal of Computational Chemistry, 2007
- Modelling lithium ion transport in helical PEO by ab initio calculationsPolymer, 2001
- A climbing image nudged elastic band method for finding saddle points and minimum energy pathsThe Journal of Chemical Physics, 2000
- Novel high salt content polymer electrolytes based on high Tg polymersElectrochimica Acta, 2000