Abstract
Quinone molecules have been widely studied as effective redox-active species for supercapacitors, but an understanding of the adsorption of quinones on activated carbon electrodes is very scarce. A hydroquinone molecule does not form a strong bond on pristine graphene, Stone−Wales defect, and double-vacancy surfaces, but it forms strong adsorption on single-vacancy surface. We demonstrate from first-principles calculations for various quinones that selecting an appropriate surface model is crucial in conducting a proper comparative study of the adsorption of quinone molecules. We suggest the single-vacancy graphene surface as a useful model for studying the adsorption of quinone molecules on an activated carbon electrode.
Original language | English |
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Pages (from-to) | 1437-1441 |
Number of pages | 5 |
Journal | Current Applied Physics |
Volume | 16 |
Issue number | 10 |
DOIs | |
State | Published - 1 Oct 2016 |
Keywords
- Activated carbon
- Adsorption
- Density functional calculation
- Quinone
- Supercapacitor