Matches in SemOpenAlex for { <https://semopenalex.org/work/W3106799250> ?p ?o ?g. }
- W3106799250 endingPage "10438" @default.
- W3106799250 startingPage "10433" @default.
- W3106799250 abstract "Aqueous organic redox flow batteries have many appealing properties in the application of large-scale energy storage. The large chemical tunability of organic electrolytes shows great potential to improve the performance of flow batteries. Computational studies at the quantum-mechanics level are very useful for guiding experiments, but in previous studies, explicit water interactions and thermodynamic effects were ignored. Here, we applied the computational electrochemistry method based on ab initio molecular dynamics and thermodynamic integration to calculate redox potentials of quinones and their derivatives. The calculated results are in excellent agreement with experimental data. We mixed side chains to tune their reduction potentials and found that solvation interactions and entropy effects play a significant role in side-chain engineering. On the basis of our calculations, we proposed several high-performance negative and positive electrolytes. Our first-principles study paves the way toward the development of large-scale and sustainable electrical energy storage." @default.
- W3106799250 created "2020-12-07" @default.
- W3106799250 creator A5043293983 @default.
- W3106799250 creator A5065502528 @default.
- W3106799250 creator A5085086661 @default.
- W3106799250 date "2020-12-03" @default.
- W3106799250 modified "2023-10-13" @default.
- W3106799250 title "Tuning the Performance of Aqueous Organic Redox Flow Batteries via First-Principles Calculations" @default.
- W3106799250 cites W1810694562 @default.
- W3106799250 cites W1964051967 @default.
- W3106799250 cites W1968755006 @default.
- W3106799250 cites W1981021420 @default.
- W3106799250 cites W1981368803 @default.
- W3106799250 cites W1982952953 @default.
- W3106799250 cites W1989060947 @default.
- W3106799250 cites W1995816895 @default.
- W3106799250 cites W2007759009 @default.
- W3106799250 cites W2014166972 @default.
- W3106799250 cites W2023271753 @default.
- W3106799250 cites W2024575419 @default.
- W3106799250 cites W2037788435 @default.
- W3106799250 cites W2038102635 @default.
- W3106799250 cites W2042490355 @default.
- W3106799250 cites W2049475242 @default.
- W3106799250 cites W2057477511 @default.
- W3106799250 cites W2066299208 @default.
- W3106799250 cites W2067936194 @default.
- W3106799250 cites W2076462975 @default.
- W3106799250 cites W2085093563 @default.
- W3106799250 cites W2086957099 @default.
- W3106799250 cites W2092157292 @default.
- W3106799250 cites W2111003787 @default.
- W3106799250 cites W2122408573 @default.
- W3106799250 cites W2132911495 @default.
- W3106799250 cites W2135086200 @default.
- W3106799250 cites W2151451377 @default.
- W3106799250 cites W2210312065 @default.
- W3106799250 cites W2316268750 @default.
- W3106799250 cites W2330666918 @default.
- W3106799250 cites W2351146282 @default.
- W3106799250 cites W2430526113 @default.
- W3106799250 cites W2558575618 @default.
- W3106799250 cites W2562390458 @default.
- W3106799250 cites W2565606293 @default.
- W3106799250 cites W2771998681 @default.
- W3106799250 cites W2792384842 @default.
- W3106799250 cites W2943791906 @default.
- W3106799250 cites W4211137059 @default.
- W3106799250 doi "https://doi.org/10.1021/acs.jpclett.0c03008" @default.
- W3106799250 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33269931" @default.
- W3106799250 hasPublicationYear "2020" @default.
- W3106799250 type Work @default.
- W3106799250 sameAs 3106799250 @default.
- W3106799250 citedByCount "9" @default.
- W3106799250 countsByYear W31067992502021 @default.
- W3106799250 countsByYear W31067992502022 @default.
- W3106799250 countsByYear W31067992502023 @default.
- W3106799250 crossrefType "journal-article" @default.
- W3106799250 hasAuthorship W3106799250A5043293983 @default.
- W3106799250 hasAuthorship W3106799250A5065502528 @default.
- W3106799250 hasAuthorship W3106799250A5085086661 @default.
- W3106799250 hasBestOaLocation W31067992502 @default.
- W3106799250 hasConcept C121332964 @default.
- W3106799250 hasConcept C147597530 @default.
- W3106799250 hasConcept C147789679 @default.
- W3106799250 hasConcept C148093993 @default.
- W3106799250 hasConcept C159467904 @default.
- W3106799250 hasConcept C163258240 @default.
- W3106799250 hasConcept C17525397 @default.
- W3106799250 hasConcept C178790620 @default.
- W3106799250 hasConcept C184651966 @default.
- W3106799250 hasConcept C185592680 @default.
- W3106799250 hasConcept C2781442258 @default.
- W3106799250 hasConcept C2991951333 @default.
- W3106799250 hasConcept C2993969710 @default.
- W3106799250 hasConcept C32909587 @default.
- W3106799250 hasConcept C52859227 @default.
- W3106799250 hasConcept C55904794 @default.
- W3106799250 hasConcept C59593255 @default.
- W3106799250 hasConcept C64147673 @default.
- W3106799250 hasConcept C6585489 @default.
- W3106799250 hasConcept C68801617 @default.
- W3106799250 hasConcept C73916439 @default.
- W3106799250 hasConcept C97355855 @default.
- W3106799250 hasConceptScore W3106799250C121332964 @default.
- W3106799250 hasConceptScore W3106799250C147597530 @default.
- W3106799250 hasConceptScore W3106799250C147789679 @default.
- W3106799250 hasConceptScore W3106799250C148093993 @default.
- W3106799250 hasConceptScore W3106799250C159467904 @default.
- W3106799250 hasConceptScore W3106799250C163258240 @default.
- W3106799250 hasConceptScore W3106799250C17525397 @default.
- W3106799250 hasConceptScore W3106799250C178790620 @default.
- W3106799250 hasConceptScore W3106799250C184651966 @default.
- W3106799250 hasConceptScore W3106799250C185592680 @default.
- W3106799250 hasConceptScore W3106799250C2781442258 @default.
- W3106799250 hasConceptScore W3106799250C2991951333 @default.
- W3106799250 hasConceptScore W3106799250C2993969710 @default.
- W3106799250 hasConceptScore W3106799250C32909587 @default.