Screened Ni single-cluster catalyst supported on graphidyne for high-performance electrocatalytic NO reduction to NH: A computational study.

Electrocatalytic NO reduction (NORR) to NH represents a promising approach for converting hazardous NO waste gases into high-value NH products under ambient conditions. However, exploring stable, low-cost, and highly efficient catalysts to enhance the NO-to-NH conversion process remains a significant challenge. Herein, through systematic computational studies based on density functional theory (DFT), we rationally designed transition metal triatomic cluster supported on graphdiyne (TM/GDY) as potential single-cluster catalysts for high-performance NORR.

Structural Characteristics, Electronic Properties, and Coupling Behavior of 12-4-12, 12-3-12, 12-2-12 Cationic Surfactants: A First-Principles Computational Investigation and Experimental Raman Spectroscopy.

In this study, we present a comprehensive first-principles computational investigation focused on the structural characteristics, electronic properties, and coupling integrations of three cationic Gemini surfactants: 12-4-12, 12-3-12, and 12-2-12 ((CH(CH))(CH)-N-(CH)-N(CH(CH))(CH), where = 2, 3, or 4). By employing Density Functional Theory (DFT) computations, we aimed to gain insights into the fundamental aspects of these surfactant molecules, and the intermolecular interactions among these surfactant molecules. We examined different conformers of each surfactant, including parallel, wing, and bent conformers, and compared their relative stability and properties.

Strong interactions through the highly polar "Early-Late" metal-metal bonds enable single-atom catalysts good durability and superior bifunctional ORR/OER activity.

Simultaneously enhancing the durability and catalytic performance of metal-nitrogen-carbon (M-N-C) single-atom catalysts is critical to boost oxygen electrocatalysis for energy conversion and storage, yet it remains a grand challenge. Herein, through the combination of early and late metals, we proposed to enhance the stability and tune the catalytic activity of M-N-C SACs in oxygen electrocatalysis by their strong interaction with the M'C-type MXene substrate. Our density functional theory (DFT) computations revealed that the strong interaction between "early-late" metal-metal bonds significantly improves thermal and electrochemical stability.

Holey penta-hexagonal graphene: a promising anode material for Li-ion batteries.

Carbon allotropes are widely used as anode materials in Li batteries, with graphite being commercially successful. However, the limited capacity and cycling stability of graphite impede further advancement and hinder the development of electric vehicles. Herein, through density functional theory (DFT) computations and molecular dynamics (AIMD) simulations, we proposed holey penta-hexagonal graphene (HPhG) as a potential anode material, achieved through active site designing.

Machine-learning-accelerated screening of single metal atoms anchored on MnPS monolayers as promising bifunctional oxygen electrocatalysts.

Searching for bifunctional oxygen electrocatalysts with good catalytic performance to promote the oxygen evolution/reduction reactions (OER/ORR) is of great significance to the development of sustainable and renewable clean energy. Herein, we performed density functional theory (DFT) and machine-learning (DFT-ML) hybrid computations to investigate the potential of a series of single transition metal atoms anchored on the experimentally available MnPS monolayer (TM/MnPS) as the bifunctional electrocatalysts for the ORR/OER. The results revealed that the interactions of these metal atoms with MnPS are rather strong, thus guaranteeing their high stability for practical applications.

Large Pressure Effects Caused by Internal Rotation in the -Acrolein Stabilized Criegee Intermediate at Tropospheric Temperature and Pressure.

Criegee intermediates are important atmospheric oxidants, and quantitative kinetics for stabilized Criegee intermediates are key parameters for atmospheric modeling but are still limited. Here we report barriers and rate constants for unimolecular reactions of -acrolein oxide (scsAO), in which the vinyl group makes it a prototype for Criegee intermediates produced in the ozonolysis of isoprene. We find that the MN15-L and M06-2X density functionals have CCSD(T)/CBS accuracy for the unimolecular cyclization and stereoisomerization of scsAO.

Enhanced performance of MoP monolayer as lithium-ion battery anode materials by carbon and nitrogen doping: a first principles study.

By means of density functional theory (DFT) computations, we explored the potential of carbon- and nitrogen-doped Mo2P (CMP and NMP) layered materials as the representative of transition metal phosphides (TMPs) for the development of lithium-ion battery (LIB) anode materials, paying special attention to the synergistic effects of the dopants. Both CMP and NMP have exceptional stabilities and excellent electronic conductivity, and a high theoretical maximum storage capacity of ∼ 486 mA h g-1. Li-ion diffusion barriers on the two-dimensional (2D) CMP and NMP surfaces are extremely low (∼0.

Metallic FeSe monolayer as an anode material for Li and non-Li ion batteries: a DFT study.

By means of density functional theory computations, we explored the electrochemical performance of an FeSe monolayer as an anode material for lithium and non-lithium ion batteries (LIBs and NLIBs). The electronic structure, adsorption, diffusion, and storage behavior of different metal atoms (M) in FeSe were systematically investigated. Our computations revealed that M adsorbed FeSe (M = Li, Na and K) systems show metallic characteristics that give rise to good electrical conductivity and mobility with low activation energies for diffusion (0.

Tackling the Activity and Selectivity Challenges of Electrocatalysts toward the Nitrogen Reduction Reaction via Atomically Dispersed Biatom Catalysts.

Developing efficient catalysts for nitrogen fixation is becoming increasingly important but is still challenging due to the lack of robust design criteria for tackling the activity and selectivity problems, especially for electrochemical nitrogen reduction reaction (NRR). Herein, by means of large-scale density functional theory (DFT) computations, we reported a descriptor-based design principle to explore the large composition space of two-dimensional (2D) biatom catalysts (BACs), namely, metal dimers supported on 2D expanded phthalocyanine (M-Pc or MM'-Pc), toward the NRR at the acid conditions. We sampled both homonuclear (M-Pc) and heteronuclear (MM'-Pc) BACs and constructed the activity map of BACs by using NH* adsorption energy as the activity descriptor, which reduces the number of promising catalyst candidates from over 900 to less than 100.

Highly Efficient Photocatalytic Degradation of Dyes by a Copper-Triazolate Metal-Organic Framework.

A copper(I) 3,5-diphenyltriazolate metal-organic framework (CuTz-1) was synthesized and extensively characterized by using a multi-technique approach. The combined results provided solid evidence that CuTz-1 features an unprecedented Cu tz cluster as the secondary building unit (SBU) with channels approximately 8.3 Å in diameter.

Thiol-maleimide poly(ethylene glycol) crosslinking of L-asparaginase subunits at recombinant cysteine residues introduced by mutagenesis.

L-Asparaginase is an enzyme successfully being used in the treatment of acute lymphoblastic leukemia, acute myeloid leukemia, and non-Hodgkin's lymphoma. However, some disadvantages still limit its full application potential, e.g.

Colorimetric detection of microcystin-LR based on disassembly of orient-aggregated gold nanoparticle dimers.

Recently we demonstrated oriented formation of gold nanoparticle (AuNP) dimers for ultrasensitive sensing oligonucleotides (J. Am. Chem.

Head and neck cancer patients want us to support them psychologically in the posttreatment period: Survey results.

Objectives: No study systematically has investigated the supportive care needs of general head and neck cancer patients using validated measures. These needs include physical and daily living needs, health system and information needs, patient care and support needs, psychological needs, and sexuality needs. Identifying the unmet needs of head and neck cancer patients is a necessary first step to improving the care we provide to patients seen in our head and neck oncology clinics.