A N-doped carbon-supported InO catalyst for highly efficient CO electroreduction to HCOOH.

A novel InO@NC catalyst has been prepared and employed in CO electroreduction to HCOOH. The C and N species successfully improve the electronic structure of InO and enhance the adsorption ability of CO. The InO@NC catalyst exhibits a remarkably high FE of 97.

Cation Vacancies in Feroxyhyte Nanosheets toward Fast Kinetics in Lithium-Sulfur Batteries.

Lithium-sulfur batteries have attracted extensive attention owing to their environmental friendliness, abundant reserves, high specific discharge capacity, and energy density. The shuttling effect and sluggish redox reactions confine the practical application of Li-S batteries. Exploring the new catalyst activation principle plays a key role in restraining polysulfide shuttling and improving conversion kinetics.

Experimental and theoretical study of ZrMo-KIT-6 solid acid catalyst with abundant Brønsted acid sites.

Given their excellent reusability and environmental friendliness, solid acid catalysts have drawn considerable attention in acid-catalyzed reactions. However, the rational design and synthesis of solid acid catalysts with abundant Brønsted acid sites remains a challenge. In this paper, KIT-6, Zr-KIT-6, Mo-KIT-6, and ZrMo-KIT-6 solid acid catalysts are designed and synthesized.

First-Principles Study of Nitrogen Adsorption and Dissociation on PuH (111) Surface.

Plutonium mononitride is one of the main fuels for Generation IV reactors and can be prepared from nitrogenation of plutonium hydride. We investigated the adsorption and dissociation of nitrogen on PuH (111) surface to elaborate the initial stage of nitrogenation. The adsorption energies varied greatly with respect to the adsorption sites and orientations of the adsorbed molecule.

Improved Photoreduction of CO with Water by Tuning the Valence Band of Covalent Organic Frameworks.

Porous covalent organic frameworks (COFs), as an emerging material, have the characteristics of high stability, large series of components, easy synthesis, modification, and adjustable amplitude. They have the potential to become good catalysts. Bromine, as a halogen, has attracted intensive interest for the modification of photocatalysts for photocatalytic reactions.

Optical properties of semiconducting zigzag carbon nanotubes with and without defects.

The excited states of a series of semiconducting zigzag (n, 0) tubes are studied using the method and the Bethe-Salpeter equation within the many-body perturbation theory. The optical variation rule of the excitation energy with the tube diameter exhibits a family pattern, which arises from the electronic structure of the pristine tube and depends on the value of n mod 3. The introduction of single vacancy and Stone-Wales defects with different orientations affords an effective route for modulating the band structures and optical spectra, resulting in the variation of the selection rules of the excitons and turning dipole-forbidden excitons into dipole-allowed ones.

The preparation of new covalent organic framework embedded with silver nanoparticles and its applications in degradation of organic pollutants from waste water.

A covalent organic framework (COF) featuring a unique light porous structure and silver nanoparticles shows high efficiency in the degradation of environmental pollutants. However, the combination of a COF with silver nanoparticles has never been reported until now. Toward this end, 2,4,6-tris-(4-formylphenoxy)-1,3,5-triazine (TPT-CHO) and hydrazine hydrate were selected as the construction units of the COF material (TPHH-COF), which possesses rich nitrogen and oxygen sites.

A new triazine-based covalent organic polymer for efficient photodegradation of both acidic and basic dyes under visible light.

A new triazine-based covalent organic polymer (named COP-NT), which showed high catalytic activities for the degradation of acidic and basic dyes, is synthesized. Its structure characteristics were fully investigated, which featured large specific surface area, homogeneous porosity, strong visible light absorption, excellent thermal stability and semiconductor performance. The as-prepared COP-NT exhibits good chemical stability both in acidic and alkaline aqueous solutions, which could be used as an efficient photocatalyst for the degradation of methyl orange (MO), rhodamine B (RhB) and methylene blue (MB).

Charge-transfer excited states in aqueous DNA: Insights from many-body Green's function theory.

Charge-transfer (CT) excited states play an important role in the excited-state dynamics of DNA in aqueous solution. However, there is still much controversy on their energies. By ab initio many-body Green's function theory, together with classical molecular dynamics simulations, we confirm the existence of CT states at the lower energy side of the optical absorption maximum in aqueous DNA as observed in experiments.

Quasiparticle electronic structure and optical absorption of diamond nanoparticles from ab initio many-body perturbation theory.

The excited states of small-diameter diamond nanoparticles in the gas phase are studied using the GW method and Bethe-Salpeter equation (BSE) within the ab initio many-body perturbation theory. The calculated ionization potentials and optical gaps are in agreement with experimental results, with the average error about 0.2 eV.

Photoluminescence of single-walled carbon nanotubes: the role of Stokes shift and impurity levels.

Recent experiments have indicated that dopants and defects can trigger new redshifted photoluminescence (PL) peaks below the E11 peak in single-walled carbon nanotubes (SWCNTs). To understand the origin of the new PL peaks, we study theoretically the excited-state properties of SWCNTs with some typical dopants and defects by ab initio many-body perturbation theory. Our calculations demonstrate that the Stokes shift in doped centers can be as large as 170 meV, which is much larger than that of intact SWCNTs and must be taken into account.

Charge transport properties of stacking bisindenoanthrazolines: DFT studies.

Organic semiconductors to date having cofacial stacking motif are scarce compared to those having herringbone motif. Recently, Ahmed and co-workers have reported a series of novel n-type bisindenoanthrazolines (BIDAs) [Chem. Mater.

Mechanism study of the gold-catalyzed cycloisomerization of alpha-aminoallenes: oxidation state of active species and influence of counterion.

A computational study with the B3LYP density functional theory was carried out to study the reaction mechanism for the cycloisomerization of allenes catalyzed by Au(I) and Au(III) complexes. The catalytic performance of Au complexes in different oxidation states as well as the effects of the counterion on the catalytic activities has been studied in detail. Our calculations show that the catalytic reaction is initiated by coordination of the Au(I) or Au(III) catalyst to the distal double bond of allene and activation of allene toward facile nucleophilic attack, then 3-pyrroline obtained via two-step proton shift, followed by demetalation.