Journal article
Prediction of optimal structural water concentration for maximized performance in tunnel manganese oxide electrodes
Physical chemistry chemical physics : PCCP, v 20(14), pp 9480-9487
23 Mar 2018
PMID: 29568833
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
Crystal water has been shown to stabilize next-generation energy storage electrodes with structural tunnels to accommodate cation intercalation, but the stabilization mechanism is poorly understood. In this study, we present a simple physical model to explain the energetics of interactions between the electrode crystal lattice, structural water, and electrochemically cycled ions. Our model is applied to understand the effects of crystal water on sodium ion intercalation in a tunnel manganese oxide structure, and we predict that precisely controlling the crystal water concentration can optimize the ion intercalation voltage and capacity and promote stable cycling. The analysis yields a critical structural water concentration by accounting for the interplay between elastic and electrostatic contributions to the free energy. Our predictions are validated with first-principles calculations and electrochemical measurements. The theoretical framework used here can be extended to predict critical concentrations of stabilizing molecules to optimize performance in next-generation battery materials.
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Details
- Title
- Prediction of optimal structural water concentration for maximized performance in tunnel manganese oxide electrodes
- Creators
- Nathan C Frey - University of PennsylvaniaBryan W Byles - Drexel UniversityHemant Kumar - University of PennsylvaniaDequan Er - University of PennsylvaniaEkaterina Pomerantseva - Drexel UniversityVivek B Shenoy - University of Pennsylvania
- Publication Details
- Physical chemistry chemical physics : PCCP, v 20(14), pp 9480-9487
- Publisher
- Royal Society of Chemistry
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000429205700046
- Scopus ID
- 2-s2.0-85045081398
- Other Identifier
- 991019168998804721
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- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Chemistry, Physical
- Physics, Atomic, Molecular & Chemical