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Molecular and Inter...
Molecular and Interfacial Calculations of Iron(II) Light Harvesters
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- Fredin, Lisa A. (författare)
- Lund University,Lunds universitet,Kemisk fysik,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Chemical Physics,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH
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- Wärnmark, Kenneth (författare)
- Lund University,Lunds universitet,Centrum för analys och syntes,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Centre for Analysis and Synthesis,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH
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- Sundström, Villy (författare)
- Lund University,Lunds universitet,Kemisk fysik,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Chemical Physics,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH
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- Persson, Petter (författare)
- Lund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH
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(creator_code:org_t)
- 2016-03-24
- 2016
- Engelska 9 s.
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Ingår i: ChemSusChem. - : Wiley. - 1864-5631. ; 9:7, s. 667-675
- Relaterad länk:
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http://dx.doi.org/10...
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https://lup.lub.lu.s...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- Iron-carbene complexes show considerable promise as earth-abundant light-harvesters, and adsorption onto nanostructured TiO2 is a crucial step for developing solar energy applications. Intrinsic electron injection capabilities of such promising FeII N-heterocyclic complexes (Fe-NHC) to TiO2 are calculated here, and found to correlate well with recent experimental findings of highly efficient interfacial injection. First, we examine the special bonding characteristics of Fe-NHC light harvesters. The excited-state surfaces are examined using density functional theory (DFT) and time-dependent DFT (TD-DFT) to explore relaxed excited-state properties. Finally, by relaxing an Fe-NHC adsorbed on a TiO2 nanocluster, we show favorable injection properties in terms of interfacial energy level alignment and electronic coupling suitable for efficient electron injection of excited electrons from the Fe complex into the TiO2 conduction band on ∼100 fs time scales.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- density functional theory
- photochemistry
- potential energy surfaces
- quantum chemistry
- solar energy
Publikations- och innehållstyp
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- ref (ämneskategori)
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