Theoretical studies on triaryamine‐based p‐type D‐D‐π‐A sensitizer

Kong, Li-Xiao; He, Mingfei; Wen, Yinghong; Zhang, Chang‐Shan; Ju, Xue‐Hai

doi:10.1002/jccs.201800413

Cited by 10 publications

(5 citation statements)

References 40 publications

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“…Combining Pt with 3 d metals results in improved 1,2‐PDO selectivity during CTH‐I of glycerol. For example, Cao and co‐workers developed a variety of bimetallic PtM/C and PtM/Al 2 O 3 catalysts (M=Fe, Ni, Co, Zn, Cu) at 220–240 °C . TEM (Figure b) and XRD characterization reveal that the addition of Ni possibly leads to lattice contraction of Pt (111) facets.…”

Section: Case Study A: Polyol Conversionmentioning

confidence: 99%

Catalytic Transfer Hydrogenation of Biomass‐Derived Substrates to Value‐Added Chemicals on Dual‐Function Catalysts: Opportunities and Challenges

et al. 2018

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Aqueous‐phase hydrodeoxygenation (APH) of bioderived feedstocks into useful chemical building blocks is one the most important processes for biomass conversion. However, several technological challenges, such as elevated reaction temperature (220–280 °C), high H2 pressure (4–10 MPa), uncontrollable side reactions, and intensive capital investment, have resulted in a bottleneck for the further development of existing APH processes. Catalytic transfer hydrogenation (CTH) under much milder conditions with non‐fossil‐based H2 has attracted extensive interest as a result of several advantageous features, including high atom efficiency (≈100 %), low energy intensity, and green H2 obtained from renewable sources. Typically, CTH can be categorized as internal H2 transfer (sacrificing small amounts of feedstocks for H2 generation) and external H2 transfer from H2 donors (e.g., alcohols, formic acid). Although the last decade has witnessed a few successful applications of conventional APH technologies, CTH is still relatively new for biomass conversion. Very limited attempts have been made in both academia and industry. Understanding the fundamentals for precise control of catalyst structures is key for tunable dual functionality to combine simultaneous H2 generation and hydrogenation. Therefore, this Review focuses on the rational design of dual‐functionalized catalysts for synchronous H2 generation and hydrogenation of bio‐feedstocks into value‐added chemicals through CTH technologies. Most recent studies, published from 2015 to 2018, on the transformation of selected model compounds, including glycerol, xylitol, sorbitol, levulinic acid, hydroxymethylfurfural, furfural, cresol, phenol, and guaiacol, are critically reviewed herein. The relationship between the nanostructures of heterogeneous catalysts and the catalytic activity and selectivity for C−O, C−H, C−C, and O−H bond cleavage are discussed to provide insights into future designs for the atom‐economical conversion of biomass into fuels and chemicals.

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Section: Case Study A: Polyol Conversionmentioning

confidence: 99%

Catalytic Transfer Hydrogenation of Biomass‐Derived Substrates to Value‐Added Chemicals on Dual‐Function Catalysts: Opportunities and Challenges

et al. 2018

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“…In this study, based on the work of Wu et al [ 35 ], the selected basic molecule was the synthesized triphenylamine-based dye W1, which is a D-π-A molecule with triphenylamine as the D, a 2,1,3-benzothiadiazole moiety as the π bridge, and dicyanovinyl as the A. The other three molecules, WS5, WS6, and WS7, are D-D-π-A molecules formed by inserting D molecules between triphenylamine and the π-linking group.…”

Section: Introductionmentioning

confidence: 99%

Physical Mechanism of Photoinduced Charge Transfer in One- and Two-Photon Absorption in D-D-π-A Systems

Wang

et al. 2021

Materials

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The photoinduced charge transfer process of a D-π-A molecule (W1) and three D-D-π-A molecules (WS5–WS7) with triphenylamine as a donor was studied theoretically. D-D-π-A molecules are formed by inserting donors between the triphenylamine and π-linker (π-bridge) on the base of the W1 molecule. The results showed that donor insertion resulted in a red shift in the absorption spectrum, and the absorption intensity increased to a certain extent. A visualization method was used to observe the charge transfer of the four molecules in the process of one- and two-photon absorption (TPA). The local excitation enhanced charge transfer excitation in the TPA process was analyzed and discussed, and the insertion of the thiazolo[5,4-d]thiazole donor showed the largest TPA cross-section. This work contributed to the profound understanding of D-D-π-A molecules and the design of large cross-section TPA molecules.

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“…The process of unfavorable charge analyzation is also analyzed. The greater the

value, the easier the charge recombination [ 53 ], and enhancing charge separation and reducing charge recombination are efficient ways to raise photoelectric conversion efficiency [ 54 ]. The

values are negative for all the dyes, indicating that these processes are thermodynamically favorable.…”

Section: Resultsmentioning

confidence: 99%

The Impact of TPA Auxiliary Donor and the π-Linkers on the Performance of Newly Designed Dye-Sensitized Solar Cells: Computational Investigation

et al. 2023

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The efficiency of the newly designed dye-sensitized solar cells (DSSCs) containing triphenylamine, diphenylamine (TPA), phenothiazine, and phenoxazine as donors and triazine, phenyl with D1-D2-π-linker-π-(A)2 architecture has been investigated using density functional theory (DFT) and time-dependent (TD-DFT) methods. These methods were used to investigate the geometrical structures, electronic properties, absorption, photovoltaic properties, and chemical reactivity. Furthermore, the calculated results indicate that different architectures can modify the energy levels of HOMO and LUMO and reduce the energy gap. The absorption undergoes a redshift displacement. This work aims at calculating the structural geometries and the electronic and optical properties of the designed dyes. Furthermore, the dye adsorption characteristics, such as the optoelectronic properties and the adsorption energies in the TiO2 clusters, were calculated with counterpoise correction and discussed.

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Theoretical studies on triaryamine‐based p‐type D‐D‐π‐A sensitizer

Cited by 10 publications

References 40 publications

Catalytic Transfer Hydrogenation of Biomass‐Derived Substrates to Value‐Added Chemicals on Dual‐Function Catalysts: Opportunities and Challenges

Catalytic Transfer Hydrogenation of Biomass‐Derived Substrates to Value‐Added Chemicals on Dual‐Function Catalysts: Opportunities and Challenges

Physical Mechanism of Photoinduced Charge Transfer in One- and Two-Photon Absorption in D-D-π-A Systems

The Impact of TPA Auxiliary Donor and the π-Linkers on the Performance of Newly Designed Dye-Sensitized Solar Cells: Computational Investigation

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