Matches in SemOpenAlex for { <https://semopenalex.org/work/W4296932970> ?p ?o ?g. }
Showing items 1 to 79 of
79
with 100 items per page.
- W4296932970 abstract "The kinetic rates of electrochemical reactions depend on electrodes and molecules in question. In a flow battery, where the electrolyte molecules are charged and discharged on the electrodes, the efficiency of the electron transfer is of crucial importance for the performance of the device. The purpose of this work is to present a systematic atomic-level computational protocol for studying electron transfer between electrolyte and electrode. The computations are done by using constrained density functional theory (CDFT) to ensure that the electron is either on the electrode or in the electrolyte. The ab-initio molecular dynamics (AIMD) is used to simulate the movement of the atoms. We use the Marcus theory to predict electron transfer rates and the combined CDFT-AIMD approach to compute the parameters for the Marcus theory where it is needed. We model the electrode with a single layer of graphene and methyl-viologen, 4,4'-dimethyldiquat, desalted basic red 5, 2-hydroxy-1,4-naphthaquinone, and 1,1’-di(2-ethanol)-4,4’-bipyridinium were selected for the electrolyte molecules. All of these molecules undergo consecutive electrochemical reactions with one electron being transferred at each stage. Due to significant electrode-molecule interactions, it is not possible to evaluate outer sphere ET. This theoretical study contributes towards the development of a realistic-level prediction of electron transfer kinetics suitable for energy storage applications." @default.
- W4296932970 created "2022-09-24" @default.
- W4296932970 creator A5073273835 @default.
- W4296932970 creator A5074326879 @default.
- W4296932970 creator A5089524803 @default.
- W4296932970 date "2022-09-15" @default.
- W4296932970 modified "2023-09-28" @default.
- W4296932970 title "Understanding Electron Transfer Reactions using Constrained Density Functional Theory: Complications due to Surface Interactions" @default.
- W4296932970 doi "https://doi.org/10.26434/chemrxiv-2022-4zf7f-v2" @default.
- W4296932970 hasPublicationYear "2022" @default.
- W4296932970 type Work @default.
- W4296932970 citedByCount "0" @default.
- W4296932970 crossrefType "posted-content" @default.
- W4296932970 hasAuthorship W4296932970A5073273835 @default.
- W4296932970 hasAuthorship W4296932970A5074326879 @default.
- W4296932970 hasAuthorship W4296932970A5089524803 @default.
- W4296932970 hasBestOaLocation W42969329701 @default.
- W4296932970 hasConcept C121332964 @default.
- W4296932970 hasConcept C123669783 @default.
- W4296932970 hasConcept C125485243 @default.
- W4296932970 hasConcept C147120987 @default.
- W4296932970 hasConcept C147597530 @default.
- W4296932970 hasConcept C147789679 @default.
- W4296932970 hasConcept C148898269 @default.
- W4296932970 hasConcept C152365726 @default.
- W4296932970 hasConcept C159467904 @default.
- W4296932970 hasConcept C17525397 @default.
- W4296932970 hasConcept C178790620 @default.
- W4296932970 hasConcept C185592680 @default.
- W4296932970 hasConcept C24840226 @default.
- W4296932970 hasConcept C2781442258 @default.
- W4296932970 hasConcept C32909587 @default.
- W4296932970 hasConcept C52859227 @default.
- W4296932970 hasConcept C55493867 @default.
- W4296932970 hasConcept C62520636 @default.
- W4296932970 hasConcept C68801617 @default.
- W4296932970 hasConcept C74650414 @default.
- W4296932970 hasConcept C89169741 @default.
- W4296932970 hasConcept C93391505 @default.
- W4296932970 hasConceptScore W4296932970C121332964 @default.
- W4296932970 hasConceptScore W4296932970C123669783 @default.
- W4296932970 hasConceptScore W4296932970C125485243 @default.
- W4296932970 hasConceptScore W4296932970C147120987 @default.
- W4296932970 hasConceptScore W4296932970C147597530 @default.
- W4296932970 hasConceptScore W4296932970C147789679 @default.
- W4296932970 hasConceptScore W4296932970C148898269 @default.
- W4296932970 hasConceptScore W4296932970C152365726 @default.
- W4296932970 hasConceptScore W4296932970C159467904 @default.
- W4296932970 hasConceptScore W4296932970C17525397 @default.
- W4296932970 hasConceptScore W4296932970C178790620 @default.
- W4296932970 hasConceptScore W4296932970C185592680 @default.
- W4296932970 hasConceptScore W4296932970C24840226 @default.
- W4296932970 hasConceptScore W4296932970C2781442258 @default.
- W4296932970 hasConceptScore W4296932970C32909587 @default.
- W4296932970 hasConceptScore W4296932970C52859227 @default.
- W4296932970 hasConceptScore W4296932970C55493867 @default.
- W4296932970 hasConceptScore W4296932970C62520636 @default.
- W4296932970 hasConceptScore W4296932970C68801617 @default.
- W4296932970 hasConceptScore W4296932970C74650414 @default.
- W4296932970 hasConceptScore W4296932970C89169741 @default.
- W4296932970 hasConceptScore W4296932970C93391505 @default.
- W4296932970 hasLocation W42969329701 @default.
- W4296932970 hasLocation W42969329702 @default.
- W4296932970 hasLocation W42969329703 @default.
- W4296932970 hasOpenAccess W4296932970 @default.
- W4296932970 hasPrimaryLocation W42969329701 @default.
- W4296932970 hasRelatedWork W1868383823 @default.
- W4296932970 hasRelatedWork W1993960695 @default.
- W4296932970 hasRelatedWork W1999594347 @default.
- W4296932970 hasRelatedWork W2003882001 @default.
- W4296932970 hasRelatedWork W2025195245 @default.
- W4296932970 hasRelatedWork W2036473798 @default.
- W4296932970 hasRelatedWork W2085799874 @default.
- W4296932970 hasRelatedWork W2108891893 @default.
- W4296932970 hasRelatedWork W2758898655 @default.
- W4296932970 hasRelatedWork W3207582697 @default.
- W4296932970 isParatext "false" @default.
- W4296932970 isRetracted "false" @default.
- W4296932970 workType "article" @default.