The single metal atom (Ni, Pd, Pt) anchored on defective hexagonal boron nitride for oxidative desulfurization.

Single-atom catalysts (SACs) have attracted great attention for various chemical reactions because of their strong activity, high metal utilization ratio, and low cost. Here, by using the density functional theory (DFT) method, the stability of a single VIII-group metal atom (M = Ni, Pd, Pt) anchored on the defective hexagonal boron nitride (h-BN) sheet and its possible application in oxidative desulfurization (ODS) are investigated. Calculations show that the stability of the single M atom embedded in the h-BN surface with B and N vacancies is strikingly enhanced compared to that on the perfect h-BN surface.

Group IIIA Single-Metal Atoms Anchored on Hexagonal Boron Nitride for Selective Adsorption Desulfurization via S-M Bonds.

Single-atom adsorbents (SAAs) featuring maximized atom utilization and uniform isolated adsorption sites have aroused extensive research interest in recent years as a novel class of adsorption materials research. Nevertheless, it is still challenging to gain a fundamental understanding of the complicated behaviors of SAAs for adsorbing thiophenic compounds (THs). Herein, this work systematically investigated the mechanisms of adsorption desulfurization (ADS) over a single group IIIA metal atom (Ga, In, and Tl) anchored on hexagonal boron nitride nanosheets (BNNSs) via density functional theory (DFT) calculations.

Ag Atom Anchored on Defective Hexagonal Boron Nitride Nanosheets As Single Atom Adsorbents for Enhanced Adsorptive Desulfurization via S-Ag Bonds.

Single atom adsorbents (SAAs) are a novel class of materials that have great potential in various fields, especially in the field of adsorptive desulfurization. However, it is still challenging to gain a fundamental understanding of the complicated behaviors on SAAs for adsorbing thiophenic compounds, such as 1-Benzothiophene (BT), Dibenzothiophene (DBT), and 4,6-Dimethyldibenzothiophene (4,6-DMDBT). Herein, we investigated the mechanisms of adsorptive desulfurization over a single Ag atom supported on defective hexagonal boron nitride nanosheets via density functional theory calculations.

The Cyclobutanocucurbit[5-8]uril Family: Electronegative Cavities in Contrast to Classical Cucurbituril while the Electropositive Outer Surface Acts as a Crystal Packing Driver.

The structural parameters for the cyclobutanoQ[5-8] family were determined through single crystal X-ray diffraction. It was found that the electropositive cyclobutano methylene protons (CH) are important in forming interlinking crystal packing arrangements driven by the dipole-dipole interactions between these protons and the portal carbonyl O of a near neighbor. This type of interaction was observed across the whole family.

Theoretical prediction of the SO absorption by hollow silica based porous ionic liquids.

As an acid gas, sulfur dioxide (SO) has caused serious pollution to the environment. Therefore, SO capture is crucial. The silica-based porous ionic liquid possesses not only the porosity and high specific surface area of hollow silica, but also the fluidity of the liquid.

Unraveling the mechanism of CO capture and separation by porous liquids.

Carbon dioxide (CO) emissions intensify the greenhouse effect so much that its capture and separation are needed. Porous liquids, possessing both the porous properties of solids and the fluidity of liquids, exhibit a wide range of applications in absorbing CO, but the mechanism of gas capture and separation demands in-depth understanding. To this end, we provide a molecular perspective of gas absorption in a porous liquid composed of porous organic cages dissolved in a size-excluded solvent, hexachloropropene, by density functional theory for the first time.

Rational design of the carbon doping of hexagonal boron nitride for oxygen activation and oxidative desulfurization.

The doping of hexagonal boron nitride (h-BN) materials has a great influence on their catalytic oxidation performance, but the mechanism of doping has still not been studied in depth to date. Herein, carbon-doped h-BN materials were systematically investigated. Three different doping modes were established, and their performance for O activation and oxidative desulfurization (ODS) were explored.

Defect Engineering on Boron Nitride for O Activation and Subsequent Oxidative Desulfurization.

The rational design of highly active hexagonal boron nitride (h-BN) catalysts at the atomic level is urgent for aerobic reactions. Herein, a doping impurity atom strategy is adopted to increase its catalytic activities. A series of doping systems involving O, C impurities and B, N antisites are constructed and their catalytic activities for molecular O have been studied by density functional theory (DFT) calculations.

Theoretical prediction of F-doped hexagonal boron nitride: A promising strategy to enhance the capacity of adsorptive desulfurization.

Hexagonal boron nitride (h-BN) has been used as adsorbent for many chemical applications. The doping strategy is an efficient way to enhance the adsorptive capacity. In the present work, the F-doped h-BN material was investigated by density functional theory (DFT).

The interaction nature between hollow silica-based porous ionic liquids and CO: A DFT study.

Carbon dioxide (CO) is one of the main factors leading to the greenhouse effect, so the capture of CO gas is currently a hot spot of research. Hollow silica-based porous ionic liquids (HS-liquids) are porous liquids containing cavities that are not only fluid but also have a high specific surface area and were used for the capture of CO. However, the mechanism of CO absorption by HS-liquids has not been studied.

The mechanism of thiophene oxidation on metal-free two-dimensional hexagonal boron nitride.

Hexagonal boron nitride (h-BN) as an outstanding catalyst has been applied in oxidative desulfurization (ODS). In order to increase its catalytic performance, deep insight into the catalytic mechanism is urgent. In this work, DFT calculations were carried out to explore thiophene oxidation on the h-BN surface sites, involving the perfect and zigzag B, zigzag N, and armchair edge sites, and B- or N-monovacancy site.