Carbon composites derived from Metal–Organic Frameworks (MOFs) have shown great promise as multipurpose materials for a range of electrochemical and environmental applications. 

A review on synthesis of MOF-derived carbon composites: innovations in electrochemical, environmental and electrocatalytic technologies

Developing non-fullerene acceptors (NFAs) by modifying the backbone, side chains and end groups is the most important strategy to improve the power conversion efficiency of organic solar cells (OSCs). Among numerous developed NFAs, Y6 and its derivatives are famous NFAs in the OSC field due to their good performance. Herein, in order to understand the mechanism of tuning the photovoltaic performance by modifying the Y6's center backbone, π-spacer and side-chains, we selected the PM6:Y6 OSC as a reference and systematically studied PM6:AQx-2, PM6:Y6-T, PM6:Y6-2T, PM6:Y6-O, PM6:Y6-1O and PM6:Y6-2O OSC systems based on extensive quantum chemistry calculations. The results indicate that introducing quinoxaline to substitute thiadiazole in the backbone induces a blue-shift of absorption spectra, reduces the charge transfer (CT) distance (Δd) and average electrostatic potential (ESP), and increases the singlet-triplet energy gap (ΔEST), CT excitation energy and the number of CT states in low-lying excitations. Inserting thienyl and dithiophenyl as π spacers generates a red-shift of absorption spectra, enlarges Δd and average ESP, and reduces ΔEST and the number of CT states. Introducing furo[3,2-b]furan for substituting one thieno[3,2-b]thiophene unit in the Y6's backbone causes a red-shift of absorption spectra and increases ΔEST, Δd and average ESP as well as CT excitation energy. Introducing alkoxyl as a side chain results in a blue-shift of absorption spectra, and increases ΔEST, Δd, average ESP, CT excitation energy and the number of CT states. The rate constants calculated using Marcus theory suggest that all the molecular modifications of Y6 reduce the exciton dissociation and charge recombination rates at the heterojunction interface, while introducing furo[3,2-b]furan and alkoxyl enlarges CT rates.

Modulating the organic photovoltaic properties of non-fullerene acceptors by molecular modification based on Y6: a theoretical study.

N-type small molecule electrolyte cathode interface layer with thickness insensitivity for organic solar cells

Dual-metal hydroxide heterojunction and chayote fruit biomass–derived hierarchical porous carbon for augmenting the performance of hybrid supercapacitors

End-capped modification is an efficacious strategy for developing high-performance acceptor materials. In this paper, the experimentally synthesized A-D-A'-D-A type non-fully-fused ring acceptor IDTBT-4F (R) was used as a reference molecule, and five small molecule acceptors for R1-R5 were investigated by changing R's terminal functional groups. By using DFT/B3PW91/6-31G (d,p) method, the ground-state structures of all molecules were studied. The absorption spectra of these acceptors were gained by the TD-DFT/MPW1PW91/6-31G (d,p) approach. Meanwhile, the charge density difference and transition density matrix were analyzed effectively. It can be observed that, compared to the R molecule, all developed molecules exhibited narrower energy gaps, larger absorption wavelengths, more red-shifted absorption spectra, lower excitation energies, higher dipole moment and greater electron-accepting capacity. The strategy of functional group substitution is superior to halogen substitution in improving the aforementioned parameters. Both terminal π-extension and end-group chlorination strategies can synergistically enhance molecular performance. In addition, we also calculated the electron mobility of the dimers constructed by all the molecules, among which R1 and R4 molecules designed with -COOCH3 functional group substitution and R2 molecule with terminal chlorination achieved superior electron mobility compared to R molecule due to their significant electronic coupling. Overall, the study shows that the designed molecules can be highly effective candidates for applications of organic solar cells. 

The novel non-fully-fused ring small molecule acceptors: End-capped modification investigation.

Exploring the fluorination effect mechanism on charge transport in organic solar cells

The investigation of high-performance supercapacitors is essential for accelerating the development of energy storage devices. In this work, a 3D hierarchical nanosheet array-like nickel cobaltite/reduced graphene oxide/nickel foam composite (NiCo2O4/rGO/NF) was assembled via an aqueous coprecipitation-hydrothermal strategy assisted by citric acid. Benefiting from a NiCo layered-double-hydroxide precursor with an atomic-level lattice confinement effect of metal ions and effective hybridization with rGO, the NiCo2O4/rGO/NF composite is featured as thin NiCo2O4 nanosheets (∼113.6 nm × 11.2 nm) composed of NiCo2O4 nanoparticles (∼10.9 nm) vertically staggered on the surface of a rGO-modified NF skeleton, leading to high surface area, abundant mesoporous structure, and active site exposure. The as-obtained NiCo2O4/rGO/NF was directly used as a binder-free integrated electrode for supercapacitors, achieving an excellent specific capacitance of 2863.4 F g-1 (1503.3 C g-1) at 1 A g-1, a superior rate performance of 2335.2 F g-1 at 20 A g-1, and a stability retention of 91.7% after 5000 cycles. More impressively, a solid-state asymmetric supercapacitor assembled by the present NiCo2O4/rGO/NF integrated electrode as the positive electrode and commercial activated carbon as the negative electrode achieved a high energy density of 69.2 Wh kg-1 at a power density of 800 W kg-1, and the energy density at a peak power density of 20004 W kg-1 still remained at 48.9 Wh kg-1, also showing a good cycling stability of 87.2% retention over 10000 cycles. The present facile synthesis strategy of the as-obtained NiCo2O4/rGO/NF nanosheet array composite can be used for the design and construction of many other transition-metal oxide/graphene/NF composite materials with excellent structural stability and performance in energy storage and other related areas.

Rational Design of Nanosheet Array-Like Layered-Double-Hydroxide-Derived NiCo2O4 In Situ Grown on Reduced-Graphene-Oxide-Coated Nickel Foam for High-Performance Solid-State Supercapacitors.

An Exploration on CO Faradaic Efficiency with Catalyst Surface Wettability Ranging from Hydrophilic to Superhydrophobic


 CO
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 amphiphilic block copolymers: Facile
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Exploring the fluorination effect mechanism on charge transport in organic solar cells

Rational Design of Nanosheet Array-Like Layered-Double-Hydroxide-Derived NiCo2O4 In Situ Grown on Reduced-Graphene-Oxide-Coated Nickel Foam for High-Performance Solid-State Supercapacitors.

An Exploration on CO Faradaic Efficiency with Catalyst Surface Wettability Ranging from Hydrophilic to Superhydrophobic

CO 2 ‐based amphiphilic block copolymers: Facile one‐step synthesis and aqueous self‐assembly