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Synthesis of Ruthenium Tris-Diimine Photosensitizers Substituted by Four Methylphosphonate Anchoring Groups for Dye-Sensitized Photoelectrochemical Cell Applications
摘要： The design and synthesis of ruthenium tris-diimine photosensitizers appropriately functionalized to be (i) anchored onto transparent conductive oxides (TCO) and (ii) covalently coupled with a water-splitting catalyst represents an important target for solar fuel production in dye-sensitized photoelectrochemical cells (DS-PECs). In this study, two different synthetic routes to prepare heteroleptic [Ru(4,4′-(CH2PO3Et2)2-bpy)2(N^N)](PF6)2 complexes are evaluated, the scope and limitations of the organometallic pathway involving half-sandwich η6-arene ruthenium complexes as synthetic intermediates being especially studied. The spectroscopic and electrochemical characterization of a series of novel structures varying by the nature of the third diimine N^N ligand is reported.
关键词： Photoelectrochemistry,Photosensitizers,Anchoring groups,Ruthenium
更新于2025-11-19 16:56:35
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Porphyrin dyes bearing heterocyclic anchoring groups for dye-sensitized solar cells with enhanced efficiency and long-term stability: further optimization of champion porphyrin dye SM315
摘要： In order to further enhance the long-term stability of porphyrin-based dye-sensitized solar cells (DSSCs) without losing their high efficiency, a serious of porphyrin sensitizers based on the champion dye SM315 but differing in the anchoring groups were theoretically investigated. Compared with SM315 with carboxylic acid anchoring groups, our results demonstrate that porphyrin dyes with hydantoin and barbituric acid anchoring groups exhibit stronger adsorption stability because of the larger orbital interactions between the dye and the semiconductor surface, according to the energy decomposition analysis. Furthermore, porphyrin dyes with these two heterocyclic anchoring groups can also display a superior or comparable charge separation and injection, light harvesting ability and conduction band energy shift, which are the key factors that affect the performance of DSSCs. These results highlight the great potential hydantoin and barbituric acid anchoring groups possess as effective alternatives to carboxylic acid anchoring groups for porphyrin dyes, which could yield an enhanced efficiency and long-term stability and worthy of being experimentally synthesized.
关键词： Adsorption stability,Porphyrin,Heterocyclic anchoring groups,Dye-sensitized solar cells,Theoretical study
更新于2025-09-23 15:19:57
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In Depth Analysis of Photovoltaic Performance of Chlorophyll Derivative-Based a??All Solid-Statea?? Dye-Sensitized Solar Cells
摘要： “all solid-state” dye-sensitized solar cells (DSSCs) with chlorophyll derivatives were integrated into a mesoporous TiO2 electrode and 2,2′,7,7′-tetrakis[N,N-di(4-methoxyphenyl)amino]-9,9′-spirobifluorene as the hole-transport material. Despite modest power conversion efficiencies (PCEs) between 0.26% and 0.55% achieved for these chlorin dyes, a systematic investigation was carried out in order to elucidate their main limitations. To provide a comprehensive understanding of the parameters (structure, nature of the anchoring group, adsorption . . . ) and their relationship with the PCEs, density functional theory (DFT) calculations, optical and photovoltaic studies and electron paramagnetic resonance analysis exploiting the 4-carboxy-TEMPO spin probe were combined. The recombination kinetics, the frontier molecular orbitals of these DSSCs and the adsorption efficiency onto the TiO2 surface were found to be the key parameters that govern their photovoltaic response.
关键词： EPR,chlorophyll,spirulina,solid state dye sensitized solar cells,anchoring groups
更新于2025-09-19 17:13:59
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Reference Module in Chemistry, Molecular Sciences and Chemical Engineering || Switching Behavior of Tripodal Molecules on Au(111) Studied With STM
摘要： The electric conductance is one of the fundamental properties of a molecular junction and of highest importance with regard to future applications of molecular electronics. It is well-known that the molecular functionality in a junction can drastically deviate from the functionality in the gas phase. Therefore, in order to properly design a molecular circuit, the overall system has to be considered including the electrodes and the coupling between the molecule and the leads. Besides the molecular core structure, the chemical design of the molecule has to take into account the anchoring groups that form the contact to the metal electrodes. Ideally, the anchoring groups fulfill several requirements. Most importantly, they make the molecule adsorb in a well-defined geometry on the designated substrate, and they allow for sufficient charge transport across the molecular core. In addition to suitable anchoring groups, the coupling to the electrodes can be controlled by the overall design of the molecule. In particular, a tripodal arrangement of the molecular foot structure ensures a well-defined adsorption geometry and allows for a functional group protruding from the surface by design. These three-dimensional molecules are exceptionally suited for contacting experiments using scanning probe techniques as they circumvent the experimental inconvenience when picking up a two-dimensional molecule typically implying irreversibility due to plastic deformations. In contrast to flat-lying, two-dimensional molecules electrons can be injected in well-defined configuration. One drawback with regard to scanning probe techniques is the limited access to the foot structure.
关键词： anchoring groups,STM,molecular electronics,tripodal molecules,conductance
更新于2025-09-10 09:29:36