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Microscopic Insight...
Microscopic Insights into Cation-Coupled Electron HoppingTransport in a Metal-Organic Framework br
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- Castner, Ashleigh T. (författare)
- Uppsala universitet,Syntetisk molekylär kemi
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- Su, Hao (författare)
- KTH,Teoretisk kemi och biologi,KTH Royal Inst Technol, Dept Theoret Chem & Biol, S-10691 Stockholm, Sweden.
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- Svensson Grape, Erik (författare)
- Stockholms universitet,Institutionen för material- och miljökemi (MMK),Stockholm Univ, Dept Mat & Environm Chem, S-10691 Stockholm, Sweden.
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- Inge, A. Ken, 1984- (författare)
- Stockholms universitet,Institutionen för material- och miljökemi (MMK),Stockholm Univ, Dept Mat & Environm Chem, S-10691 Stockholm, Sweden.
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- Johnson, Ben A. (författare)
- Uppsala universitet,Syntetisk molekylär kemi
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- Ahlquist, Mårten S. G., 1979- (författare)
- KTH,Teoretisk kemi och biologi,KTH Royal Inst Technol, Dept Theoret Chem & Biol, S-10691 Stockholm, Sweden.
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- Ott, Sascha (författare)
- Uppsala universitet,Syntetisk molekylär kemi
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(creator_code:org_t)
- 2022-03-24
- 2022
- Engelska.
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Ingår i: Journal of the American Chemical Society. - : American Chemical Society (ACS). - 0002-7863 .- 1520-5126. ; 144:13, s. 5910-5920
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- Electron transport through metal-organic frameworks by ahopping mechanism between discrete redox active sites is coupled to diffusion-migration of charge-balancing counter cations. Experimentally determinedapparent diffusion coefficients,Deapp, that characterize this form of chargetransport thus contain contributions from both processes. While this is wellestablished for MOFs, microscopic descriptions of this process are largelylacking. Herein, we systematically lay out different scenarios for cation-coupledelectron transfer processes that are at the heart of charge diffusion throughMOFs. Through systematic variations of solvents and electrolyte cations, it isshown that theDeappfor charge migration through a PIZOF-type MOF,Zr(dcphOH-NDI) that is composed of redox-active naphthalenediimide(NDI) linkers, spans over 2 orders of magnitude. More importantly, however,the microscopic mechanisms for cation-coupled electron propagation arecontingent on differing factors depending on the size of the cation and its propensity to engage in ion pairs with reduced linkers,either non-specifically or in defined structural arrangements. Based on computations and in agreement with experimental results, weshow that ion pairing generally has an adverse effect on cation transport, thereby slowing down charge transport. In Zr(dcphOH-NDI), however, specific cation-linker interactions can open pathways for concerted cation-coupled electron transfer processes thatcan outcompete limitations from reduced cationflux.
Ämnesord
- TEKNIK OCH TEKNOLOGIER -- Materialteknik -- Kompositmaterial och -teknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Materials Engineering -- Composite Science and Engineering (hsv//eng)
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
- NATURVETENSKAP -- Kemi -- Oorganisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)
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