Qiman Liu
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View article: Activation Mechanism of the H <sub>2</sub> on Au <sub>6</sub> ‐based Clusters From the Perspective of Chemical Bonding
Activation Mechanism of the H <sub>2</sub> on Au <sub>6</sub> ‐based Clusters From the Perspective of Chemical Bonding Open
Recently, there is an interesting report (J. Am. Chem. Soc. 2020, 142, 13090–13101) on the photoinduced mechanism for the H 2 dissociation studied through a simple Au 6 ‐H 2 model. However, the adsorption energy between the Au 6 and H 2 is…
View article: Oxygen locations and electronic structures of oxygenated coinage-metal clusters
Oxygen locations and electronic structures of oxygenated coinage-metal clusters Open
The structure features and stability of M n O (M = Cu, Ag and Au; n = 2–9) clusters are investigated using the genetic algorithm combined with the density functional theory (DFT). It is found that Cu n O and Ag n O are more inclined to 3-d…
View article: Synthesis of Ag3PO4/Ag/g-C3N4 Composite for Enhanced Photocatalytic Degradation of Methyl Orange
Synthesis of Ag3PO4/Ag/g-C3N4 Composite for Enhanced Photocatalytic Degradation of Methyl Orange Open
In this study, we have successfully constructed Ag3PO4/Ag/g-C3N4 heterojunctions via the hydrothermal method, which displays a wide photo-absorption range. The higher photocurrent intensity of Ag3PO4/Ag/g-C3N4 indicates that the separation…
View article: Hydride Locations and Planar σ‐Aromaticity in Hydrido‐Coinage‐Metal Clusters
Hydride Locations and Planar σ‐Aromaticity in Hydrido‐Coinage‐Metal Clusters Open
The atomic‐scale analysis of hydrides within metal clusters remains challenging due to the difficulties in performing spatially resolved characterization experiments. One important issue is understanding how hydrogens bond to metal atoms a…
View article: New Insights into Adsorption Properties of the Tubular Au26 from AIMD Simulations and Electronic Interactions
New Insights into Adsorption Properties of the Tubular Au26 from AIMD Simulations and Electronic Interactions Open
Recently, we revealed the electronic nature of the tubular Au26 based on spherical aromaticity. The peculiar structure of the Au26 could be an ideal catalyst model for studying the adsorptions of the Au nanotubes. However, through Google S…
View article: Multi-stimuli-responsive fluorescence of bibranched bromo-substituted cyanostilbene derivative with aggregation induced emission enhancement and green light-emitting diode
Multi-stimuli-responsive fluorescence of bibranched bromo-substituted cyanostilbene derivative with aggregation induced emission enhancement and green light-emitting diode Open
A novel organic multi-stimuli-responsive fluorescence material (2a) was designed, synthesized and characterized. The photophysical properties, solvent effect, acid/base stimulus response and aggregation induced emission (AIE) effect of 2a …
View article: A novel star-shaped Schiff base compound: Synthesis, properties and application in w-LEDs
A novel star-shaped Schiff base compound: Synthesis, properties and application in w-LEDs Open
A novel star-shaped Schiff base compound (3) was designed, synthesized and characterized. The thermal stability of 3 was measured. The photophysical properties and solvent effects of 3 were investigated and further analyzed by density func…
View article: A modified adaptive immune optimization algorithm for geometrical optimization of Pd-Pt clusters
A modified adaptive immune optimization algorithm for geometrical optimization of Pd-Pt clusters Open
Bimetallic Pd-Pt clusters have attracted wide interest because of their special catalytic, optical, electronic, and magnetic properties. However, the geometrical optimization of Pd-Pt cluster has been a difficult task due to the homotopic …