The synergetic effect of an aqua ligand and metal site on the performance of single-atom catalysts in HO synthesis: a density functional theory study.

Studying the effect of the coordination field on the catalytic property is critical for the rational design of outstanding electrocatalysts for HO synthesis. Herein, via density functional theory (DFT) calculations and ab initio molecular dynamic (AIMD) simulations, we built an effective computational framework to identify the synergetic effect of an aqua ligand and metal ion on the 2e ORR catalytic performance under gas condition and aqua solvent. Specifically, the screening results of 29 single-atom catalysts (SACs), TM@CN (TM = transition metal), indicated that Cu@CN features excellent catalytic property with thermal stability, lowest 2e ORR overpotential (0.

High-performance single-atom Ni catalyst loaded graphyne for HO green synthesis in aqueous media.

The electrochemical synthesis of hydrogen peroxide (HO) provides a greener and more efficient method compared with classic catalysts containing toxic metals. Herein, we used first-principles density functional theory (DFT) calculations to investigate 174 different single-atom catalysts with graphyne substrates, and conducted a three-step screening strategy to identify the optimal noble metal-free single atom catalyst. It is found that a single Ni atom loaded on γ-graphyne with carbon vacancies (Ni@V-γ-GY) displayed remarkable thermodynamic stability, excellent selectivity, and high activity with an ultralow overpotential of 0.

7-Connected Fe-Based Bio-MOF: Pore Space Partition and Gas Separations.

We reported herein a new 3D bio-MOF () using a pore space partition strategy: MIL-88D was selected as a primary framework, and adenine connected two independent MIL-88D to form a self-interpenetrated structure. Because of this, the hexagonal channel in MIL-88D split into two small rectangular channels. Different from the reported series CPM-35 materials, simultaneously maximized the retention of open metal sites from MIL-88D and introduced a Watson-Crick face to the pore surface of .

Highly Robust Tetranuclear Cobalt-Based 3D Framework for Efficient CH/CO and CH/CHSeparations.

A novel noninterpenetrated tetranuclear cobalt(II)-based metal-organic framework, (NH)·[Co(μ-OH)(ina)(pip)]·4EtOH·HO (simplified as ·S), constructed by mix linkers was synthesized by a hydrothermal method. Interestingly, the presence of a hydrophobic benzene ring in the organic linker makes ·S exhibit high stability in high temperature and even in aqueous solution over a wide pH range of about 4-13. Magnetic studies showed that the tetranuclear cobalt(II) units in ·S show dominant antiferromangetic properties.

[Clinical study of effect of tianzhi granule on senile vascular demetia].

Objective: To investigate the clinical effect of Tianzhi Granule (TZK) on senile vascular dementia (VaD), which is classified as sthenia of liver-yang.

Method: Two hundred VaD patients were treated with TZK (0.5 g/bag), which was taken one bag each, three times a day.