Isomerization of surface functionalized SWCNTs and the critical influence on photoluminescence: static calculations and excited-state dynamics simulations.

Single-walled carbon nanotubes (SWCNTs) functionalized with sparse surface chemical groups are promising for a variety of optical applications such as quantum information and bio-imaging. However, the luminescence efficiencies and stability, two key aspects, undoubtedly govern their practical usage. Herein, we assess the surface migration of oxygen and triazine groups on as-modified SWCNT fragments by adopting transition state theory and explore the de-excitation of oxygen-functionalized SWCNT fragments by performing non-adiabatic excited-state dynamics simulations.

High-Temperature Liquid-Liquid Phase Transition in Glass-Forming Liquid PdNiCuP.

Liquid-liquid phase transition (LLPT) is a transition from one liquid state to another with the same composition but distinct structural change, which provides an opportunity to explore the relationships between structural transformation and thermodynamic/kinetic anomalies. Herein the abnormal endothermic LLPT in PdNiCuP glass-forming liquid was verified and studied by flash differential scanning calorimetry (FDSC) and ab initio molecular dynamics (AIMD) simulations. The results show that the change of the atomic local structure of the atoms around the Cu-P bond leads to the change in the number of specific clusters <0 2 8 0> and <1 2 5 3>, which leads to the change in the liquid structure.

Co-Doped NiVO Nanofibers Achieving d-d Orbital Coupling for Electrocatalytic Oxygen Reduction.

Efficient and robust non-platinum-group metal electrocatalysts for O reduction are a prerequisite for practical high-performance fuel cells and metal-air batteries. Herein, we reported an integrated principle of gradient electrospinning and controllable pyrolysis to fabricate various Co-doped NiVO nanofibers with high oxygen reduction reaction (ORR) activity. The representative CoNiVO nanofibers showed outstanding ORR performance in an alkaline solution with a half-wave potential () of 0.

Clean synthesis of RGO/MnO nanocomposite with well-dispersed Pd nanoparticles as a high-performance catalyst for hydroquinone oxidation.

In this study, a well-dispersed Pd nanoparticle (NP)-supported RGO/MnO (G/M/Pd) composite was synthesized by a clean synthetic route, where galvanic replacement reaction simply occurred between MnO and a palladium salt, thereby avoiding the use of harsh reducing and capping agents. The G/M/Pd composite served as a robust catalyst for the catalytic oxidation of hydroquinone (HQ) to benzoquinone (BQ) with HO in an aqueous solution. Oxidation was completed in only 4 min, with a turnover frequency (TOF) of 3613 h; this TOF is one hundred times those of previously reported Pd- and Ag-based catalysts.

Dealloying assisted high-yield growth of surfactant-free <110> highly active Cu-doped CeO nanowires for low-temperature CO oxidation.

CeO is widely used as a commercial CO oxidation catalyst, but it suffers from high-temperature (>200 °C) complete conversion. Despite enormous efforts made to promote its low-temperature activity by interfacing CuO and CeO, it is still a long-standing challenge to balance the desired catalytic activity with high-yield preparation. Creating intimate synergistic interfaces between Cu and Ce species and exploring surfactant-free large-scale methods are both critical and challenging.

Nanoporous Platinum/(Mn,Al)O Nanosheet Nanocomposites with Synergistically Enhanced Ultrahigh Oxygen Reduction Activity and Excellent Methanol Tolerance.

At present, metal/metal oxide composites are considered as potential oxygen reduction reaction (ORR) catalysts for energy-related applications like fuel cells. Here, we fabricated a high-activity, low Pt loading ORR electrocatalyst composed of nanoporous Pt (np-Pt) in intimate contact with lamellar (Mn,Al)O nanosheet (NS). In comparison to Pt/C (Johnson Matthey), the np-Pt/(Mn,Al)O NS catalyst shows a 11.

Sign inversion of surface stress-charge response of bulk nanoporous nickel actuators with different surface states.

The surface stress-charge coefficient, ζ, is a fundamental material parameter and reflects the response of surface stress to the change of superficial charge. The sign and the quantity of ζ play a crucial role in electrochemically induced actuation of nanostructured metals. Here, for the first time, we address the electrochemical actuation and the associated stress-charge coefficients of bulk nanoporous nickel (np-Ni) in both strongly (NaOH) and weakly (NaF) adsorbed electrolytes.