An Amorphous Donor-Acceptor Conjugated Polymer with Both High Charge Carrier Mobility and Luminescence Quantum Efficiency.

Organic semiconducting polymers play a pivotal role in the development of field-effect transistors (OFETs) and organic light-emitting diodes (OLEDs), owing to their cost-effectiveness, structural versatility, and solution processability. However, achieving polymers with both high charge carrier mobility (μ) and photoluminescence (PL) quantum yield (Φ) remains a challenge. In this work, we present the design and synthesis of a novel donor-acceptor π-conjugated polymer, TTIF-BT, featuring a di-Thioeno[3,2-b] ThioenoIndeno[1,2-b] Fluorene (TTIF) backbone as the donor component.

Atomically dispersed dinuclear iridium active sites for efficient and stable electrocatalytic chlorine evolution reaction.

The electrochemical chlorine evolution reaction (CER) is a critical anode reaction in chlor-alkali electrolysis. Although precious metal-based mixed metal oxides (MMOs) have long been used as CER catalysts, they suffer from high cost and poor selectivity due to the competing oxygen evolution reaction (OER). Single-atom catalysts (SACs), featuring high atom utilization efficiency, have captured widespread interest in diverse applications.

Formation of Supernarrow Borophene Nanoribbons.

Borophenes have sparked considerable interest owing to their fascinating physical characteristics and diverse polymorphism. However, borophene nanoribbons (BNRs) with widths less than 2 nm have not been achieved. Herein, we report the experimental realization of supernarrow BNRs.

Anisotropic Growth of One-Dimensional Carbides in Single-Walled Carbon Nanotubes with Strong Interaction for Catalysis.

Tungsten and molybdenum carbides have shown great potential in catalysis and superconductivity. However, the synthesis of ultrathin W/Mo carbides with a controlled dimension and unique structure is still difficult. Here, inspired by the host-guest assembly strategy with single-walled carbon nanotubes (SWCNTs) as a transparent template, we reported the synthesis of ultrathin (0.

Aldehyde Hydrogenation by Pt/TiO Catalyst in Aqueous Phase: Synergistic Effect of Oxygen Vacancy and Solvent Water.

The aldehyde hydrogenation for stabilizing and upgrading biomass is typically performed in aqueous phase with supported metal catalysts. By combining density functional theory calculations and ab initio molecular dynamics simulations, the model reaction of formaldehyde hydrogenation with a Pt/TiO catalyst is investigated with explicit solvent water molecules. In aqueous phase, both the O vacancy (Ov) on support and solvent molecules could donate charges to a Pt cluster, where the Ov could dominantly reduce the Pt cluster from positive to negative.

Pseudo-adsorption and long-range redox coupling during oxygen reduction reaction on single atom electrocatalyst.

Fundamental understanding of the dynamic behaviors at the electrochemical interface is crucial for electrocatalyst design and optimization. Here, we revisit the oxygen reduction reaction mechanism on a series of transition metal (M = Fe, Co, Ni, Cu) single atom sites embedded in N-doped nanocarbon by ab initio molecular dynamics simulations with explicit solvation. We have identified the dissociative pathways and the thereby emerged solvated hydroxide species for all the proton-coupled electron transfer (PCET) steps at the electrochemical interface.

Using general computational chemistry strategy to unravel the reactivity of emerging pollutants: An example of sulfonamide chlorination.

Increasing number of emerging pollutants in environments requires an effective approach which can facilitate the prediction of reactivity and provide insights into the reaction mechanisms. Computational chemistry is exactly the tool to fulfill this demand with its good performance in theoretical investigation of chemical reactions at molecular level. In this study, chlorination of sulfonamide antibiotics is used as an illustration to present a systematic strategy demonstrating how computational chemistry can be applied to investigate the reaction behavior of emerging pollutants.

Lattice oxygen self-spillover on reducible oxide supported metal cluster: the water-gas shift reaction on Cu/CeO catalyst.

In this work we have tackled one of the most challenging problems in nanocatalysis namely understanding the role of reducible oxide supports in metal catalyzed reactions. As a prototypical example, the very well-studied water gas shift reaction catalyzed by CeO supported Cu nanoclusters is chosen to probe how the reducible oxide support modifies the catalyst structures, catalytically active sites and even the reaction mechanisms. By employing density functional theory calculations in conjunction with a genetic algorithm and molecular dynamics simulations, we have identified an unprecedented spillover of the surface lattice oxygen from the ceria support to the Cu cluster, which is rarely considered previously but may widely exist in oxide supported metal catalysts under realistic conditions.

Carbon Monoxide Gas Induced 4H-to- Phase Transformation of Gold As Revealed by Transmission Electron Microscopy.

The hexagonal 4H phase gold nanostructures shows great potential for catalysis, optical, and biomedical fields. However, its phase stability remains largely unclear. Here, we report the 4H-to-face-centered cubic () phase transformation of gold induced by CO gas interactions and an electron beam observed through transmission electron microscopy ( TEM).

Gas-assisted transformation of gold from fcc to the metastable 4H phase.

The metastable hexagonal 4H-phase gold has recently attracted extensive interest due to its exceptional performance in catalysis. However, gold usually crystallizes to its lowest free energy structure called face-centered cubic (fcc). The phase transformation from the stable fcc phase to the metastable 4H phase is thus of great significance in crystal phase engineering.

Family of Highly Luminescent Pure Ionic Copper(I) Bromide Based Hybrid Materials.

While a number of highly luminescent copper(I) halide based hybrid materials built on coordinate bonds (Cu-L; L = N, P, S-based ligands) have been obtained, the poor structural stability largely limited their commercialization. In contrast, according to the previous studies, the ionic structures (L-free) are more stable than those built on Cu-L coordinate bonds. However, the extremely weak emission hinders their optical applications.

A comparative study on the CO hydrogenation catalyzed by Ru dihydride complexes: (PMe)RuH and (MePCHCHPMe)RuH.

The phosphine complexes of Ru dihydride are model catalysts for CO hydrogenation. Despite many theoretical studies, important questions remain unresolved regarding the underlying catalytic mechanisms. We report a comparative study by using density functional theory on two catalysts, (PMe)RuH and (dmpe)RuH, with dmpe = MePCHCHPMe, for which very different mechanisms have been suggested in previous studies.

Facile Assembly of Chiral Metallosquares by Using Enantiopure Tribenzotriquinacene Corner Motifs.

Invited for the cover of this issue are Wen-Rong Wu, Guang-Jie Xia, and Hak-Fun Chow of The Chinese University of Hong Kong, Xiao-Ping Cao of Lanzhou University and Dietmar Kuck of Bielefeld University. The image depicts how different routes can lead to the same goal. Read the full text of the article at 10.

Facile Assembly of Chiral Metallosquares by Using Enantiopure Tribenzotriquinacene Corner Motifs.

A pair of enantiomerically pure metallosquares based on linear platinum-diacetylene edges and tribenzotriquinacene corner units was synthesized. Their structures were characterized by (1) H-, (13) C- and (31) P NMR spectroscopy as well as MALDI-TOF mass spectrometry and circular dichroism. Based on DFT calculation, the optimized geometry possesses a distorted square conformation in which the four edges are not sitting on the same plane.