Engineering Dual Active Sites of Au Nanoparticles and Nitrogen Vacancies for Enhanced Photocatalytic Toluene Selective Oxidation.

The efficient and selective activation of C(sp)-H bonds in toluene plays a pivotal role in the synthesis of value-added chemicals, yet achieving this transformation under mild conditions remains a challenge. Herein, the Au nanoparticles supported on rich-nitrogen vacancies on CN (AuNPs/CN-N) are synthesized via Ar atmosphere calcination and photoinduced deposition. The electronic state and coordination environment of Au species, as well as nitrogen vacancies, are systematically elucidated using X-ray absorption fine structure (XAFS), X-ray photoelectron spectroscopy (XPS), electron spin resonance (ESR), and in situ Fourier-transform infrared (in situ FT-IR).

Platinum Compound on Gold-Magnesia Hybrid Structure: A Theoretical Investigation on Adsorption, Hydrolysis, and Interaction with DNA Purine Bases.

Cisplatin-based platinum compounds are important clinical chemotherapeutic agents that participate in most tumor chemotherapy regimens. Through density-functional theory calculations, the formation and stability of the inorganic oxide carrier, the mechanisms of the hydrolysis reaction of the activated platinum compound, and its binding mechanism with DNA bases can be studied. The higher the oxidation state of Pt (II to IV), the more electrons transfer from the magnesia-gold composite material to the platinum compound.

Extending Cycling Life Beyond 300 000 Cycles in Aqueous Zinc Ion Capacitors Through Additive Interface Engineering.

Developing low-cost and long-cycling-life aqueous zinc (Zn) ion capacitors (AZICs) for large-scale electrochemical energy storage still faces the challenges of dendritic Zn deposition and interfacial side reactions. Here, an interface engineering strategy utilizing a dibenzenesulfonimide (BBI) additive is employed to enhance the stability of the Zn metal anode/electrolyte interface. The first-principles calculation results demonstrate that BBI anions can be chemically adsorbed on Zn metal.

Recent Advances in Nanoscale Zero-Valent Iron (nZVI)-Based Advanced Oxidation Processes (AOPs): Applications, Mechanisms, and Future Prospects.

The fast rise of organic pollution has posed severe health risks to human beings and toxic issues to ecosystems. Proper disposal toward these organic contaminants is significant to maintain a green and sustainable development. Among various techniques for environmental remediation, advanced oxidation processes (AOPs) can non-selectively oxidize and mineralize organic contaminants into CO, HO, and inorganic salts using free radicals that are generated from the activation of oxidants, such as persulfate, HO, O, peracetic acid, periodate, percarbonate, etc.

Structures and Stabilities of Carbon Chain Clusters Influenced by Atomic Antimony.

The C-C bond lengths of the linear magnetic neutral CSb, CSb cations and CSb anions are within 1.255-1.336 Å, which is typical for cumulene structures with moderately strong double-bonds.

Interface contact and modulated electronic properties by in-plain strains in a graphene-MoS heterostructure.

Designing a specific heterojunction by assembling suitable two-dimensional (2D) semiconductors has shown significant potential in next-generation micro-nano electronic devices. In this paper, we study the structural and electronic properties of graphene-MoS (Gr-MoS) heterostructures with in-plain biaxial strain using density functional theory. It is found that the interaction between graphene and monolayer MoS is characterized by a weak van der Waals interlayer coupling with the stable layer spacing of 3.

Ultrathin Porous Nitrogen-Doped Carbon-Coated CuSe Heterostructures for Combination Cancer Therapy of Photothermal Therapy, Photocatalytic Therapy, and Logic-Gated Chemotherapy.

The construction of nanoplatforms for the multimodal cancer therapy still remains an enormous challenge. Ultrathin porous nitrogen-doped carbon coated stoichiometric copper selenide heterostructures (CuSe/NC) are prepared using a facile and green one-pot hydrothermal method. Interestingly, CuSe/NC itself can achieve both photothermal therapy (PTT) and photocatalytic therapy (PCT) under irradiation of a single near-infrared (NIR) light (808 nm), which is convenient and safe for clinical applications.

Multifunctional properties of {CuLn} systems involving nitrogen-rich nitronyl nitroxide: single-molecule magnet behavior, luminescence, magnetocaloric effects and heat capacity.

A series of nitrogen-rich nitronyl nitroxide radical PPNIT (1)-based (PPNIT = 2-(1-(pyrazin-2-yl)-1H-pyrazole)-4,4,5,5-tetramethyl-imidazoline-1-oxyl-3-oxide) 3d-4f ring-shaped tetranuclear clusters [Ln2Cu2(hfac)10(PPNIT)2(H2O)2]·CHCl3 (LnIII = Gd 2, Tb 3, Dy 4; hfac = hexafiuoroacetylacetonate) with multifunctional properties were isolated. The magnetic behavior, luminescence and heat capacity of the 3d-4f complexes were investigated, displaying interesting multiple properties of the molecular materials. The Gd derivative shows a magnetocaloric effect with the maximum entropy change (-ΔSm) of 15.

The bHLH transcription factor PPLS1 regulates the color of pulvinus and leaf sheath in foxtail millet (Setaria italica).

The bHLH transcription factor, PPLS1, interacts with SiMYB85 to control the color of pulvinus and leaf sheath by regulating anthocyanin biosynthesis in foxtail millet (Setaria italica). Foxtail millet (Setaria italica), a self-pollinated crop with numerous small florets, is difficult for cross-pollination. The color of pulvinus and leaf sheath with purple being dominant to green is an indicative character and often used for screening authentic hybrids in foxtail millet crossing.

Highly Efficient Conversion of Propargylic Amines and CO Catalyzed by Noble-Metal-Free [Zn ] Nanocages.

The reaction of propargylic amines and CO can provide high-value-added chemical products. However, most of catalysts in such reactions employ noble metals to obtain high yield, and it is important to seek eco-friendly noble-metal-free MOFs catalysts. Here, a giant and lantern-like [Zn ] nanocage in zinc-tetrazole 3D framework [Zn (Trz) (OH) (H O) ⋅8 H O] Trz=(C N O) (1) was obtained and structurally characterized.

Splitting methanol on ultra-thin MgO(100) films deposited on a Mo substrate.

The dissociation reaction of methanol on metal-supported MgO(100) films has been studied by employing density functional theory calculations. As far as we know, the dissociation of a single methanol molecule over inert oxide insulators such as MgO has not yet been successfully realized without the introduction of defects or low coordinated atoms. By depositing ultra-thin oxide films on a Mo substrate, we have successfully proposed the dissociative state of methanol.

Generation of highly reactive oxygen species on metal-supported MgO(100) thin films.

The formation of highly reactive oxygen species (ROS) on metal oxide surfaces has attracted considerable interest due to their diverse applications. In this work, we have performed density functional theory calculations to investigate the co-adsorption of oxygen and water on ultrathin MgO(100) films deposited on a Mo(100) substrate. We reveal that molecular oxygen can be completely decomposed stepwise with the assistance of water.

First-principle investigation on growth patterns and properties of cobalt-doped lithium nanoclusters.

A systematic theoretical investigation on cobalt lithium clusters LinCo [1-12] was performed with a DFT approach. The location of global minima and structural evolution were carried out using the partical swarm optimization method. Li6Co is the transition structure in going from low-coordinated structures to three-dimensional torispherical structures with a cobalt atom enclosed by lithium atoms.

Strain-induced water dissociation on supported ultrathin oxide films.

Controlling the dissociation of single water molecule on an insulating surface plays a crucial role in many catalytic reactions. In this work, we have identified the enhanced chemical reactivity of ultrathin MgO(100) films deposited on Mo(100) substrate that causes water dissociation. We reveal that the ability to split water on insulating surface closely depends on the lattice mismatch between ultrathin films and the underlying substrate, and substrate-induced in-plane tensile strain dramatically results in water dissociation on MgO(100).