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RISS 인기검색어
- 검색키워드
- 저자 : Vitillaro, Giuseppe (검색결과 2 건)
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De Angelis, Filippo,Vitillaro, Giuseppe,Kavan, Ladislav,Nazeeruddin, Mohammad. K.,Grä,tzel, Michael American Chemical Society 2012 JOURNAL OF PHYSICAL CHEMISTRY C - Vol.116 No.34
<P>We present a first-principles computational investigation on the adsorption mode and electronic structure of the highly efficient heteroleptic ruthenium dye C101, [NaRu(4,4′-bis(5-hexylthiophene-2-yl)-2,2′-bipyridine)(4-carboxylic acid-4′-carboxylate-2,2′-bipyridine)(NCS)<SUB>2</SUB>], on anatase TiO<SUB>2</SUB> models exposing the (001) and (101) surfaces. The electronic structure of the TiO<SUB>2</SUB> models shows a conduction band energy upshift for the (001)-surface ranging between ∼50 and ∼110 meV compared with the (101) surface, in agreement with previous interfacial impedance and recent spectro-electrochemical data. TDDFT excited-state calculations provided the same optical band gap, within 0.01 eV, for the (001)- and (101) models. Two dominant adsorption modes for C101 dye adsorption on the (001) and (101) surfaces were found, which differ by the binding of the dye carboxylic groups to the TiO<SUB>2</SUB> surfaces (bridged bidentate vs monodentate), leading to sizably different tilting of the anchoring bipyridine plane with respect to the TiO<SUB>2</SUB> surface. The different adsorption mode leads to a smaller dye coverage on the (001) surface, as experimentally found, due to partial contact of the thiophene and alkyl bipyridine substituents with the TiO<SUB>2</SUB> surface. For the energetically favored adsorption modes, we calculate a larger average spatial separation, by 1.3 Å, between the dye-based HOMO and the semiconductor surface in (001) and (101) TiO<SUB>2</SUB> models. In terms of simple nonadiabatic electron-transfer considerations, our model predicts a retardation of the charge recombination kinetics, in agreement with the experimental observations.</P><P><B>Graphic Abstract</B> <IMG SRC='http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jpccck/2012/jpccck.2012.116.issue-34/jp306186y/production/images/medium/jp-2012-06186y_0008.gif'></P>
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Pizzoli, Giuliano,Lobello, Maria Grazia,Carlotti, Benedetta,Elisei, Fausto,Nazeeruddin, Mohammad K.,Vitillaro, Giuseppe,De Angelis, Filippo The Royal Society of Chemistry 2012 Dalton Transactions Vol.41 No.38
<P>We report a combined spectro-photometric and computational investigation of the acid–base equilibria of the N3 solar cell sensitizer [Ru(dcbpyH<SUB>2</SUB>)<SUB>2</SUB>(NCS)<SUB>2</SUB>] (dcbpyH<SUB>2</SUB> = 4,4′-dicarboxyl-2,2′ bipyridine) in aqueous/ethanol solutions. The absorption spectra of N3 recorded at various pH values were analyzed by Single Value Decomposition techniques, followed by Global Fitting procedures, allowing us to identify four separate acid–base equilibria and their corresponding ground state p<I>K</I><SUB>a</SUB> values. DFT/TDDFT calculations were performed for the N3 dye in solution, investigating the possible relevant species obtained by sequential deprotonation of the four dye carboxylic groups. TDDFT excited state calculations provided UV-vis absorption spectra which nicely agree with the experimental spectral shapes at various pH values. The calculated p<I>K</I><SUB>a</SUB> values are also in good agreement with experimental data, within <1 p<I>K</I><SUB>a</SUB> unit. Based on the calculated energy differences a tentative assignment of the N3 deprotonation pathway is reported.</P> <P>Graphic Abstract</P><P>The acid–base properties of the N3 solar cell sensitizer are investigated, identifying four separate equilibria and determining the corresponding p<I>K</I><SUB>a</SUB>s. <IMG SRC='http://pubs.rsc.org/services/images/RSCpubs.ePlatform.Service.FreeContent.ImageService.svc/ImageService/image/GA?id=c2dt31340e'> </P>
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