Haiming Duan

Solar-driven photocatalysis has attracted increasing interest as an efficient and environmentally friendly approach for the mineralization of pollutants. In this work, carbon-doped g-C₃N₄/V_oBiOBr composites rich in oxygen vacancy (denoted as CCN/V_oBOB) were prepared by combining calcination with a solvothermal method, using glucose as the carbon source. The obtained composites were comprehensively characterized by XRD, TEM, and XPS to investigate their crystal structure, morphology, and surface chemical states, and their photocatalytic activity was evaluated through the degradation of organic pollutants. Among the prepared samples, 3.2 wt% CCN/V_oBOB exhibited the best photocatalytic performance, reaching 98% degradation of Rhodamine B (RhB) and 95% degradation of Methylene Blue (MB) within 90 min, which was significantly superior to that of V_oBOB and g-C₃N₄/V_oBOB. This enhanced activity can be attributed mainly to the synergistic effects of oxygen vacancy, carbon doping, and heterojunction construction. Their combined action not only regulates the band structure of V_oBOB effectively, but also greatly inhibits the recombination of photogenerated electron–hole pairs. These results were further supported by UV-Vis DRS and transient photocurrent measurements. Radical trapping experiments indicated that superoxide radicals (O₂⁻) were the dominant active species during the reaction. In addition, density functional theory (DFT) calculations provided further evidence for the above conclusions. On the basis of both experimental observations and theoretical analysis, a reasonable photocatalytic reaction mechanism was proposed. This work offers a useful strategy for designing highly efficient photocatalysts through the synergistic integration of oxygen vacancy, nonmetal doping, and heterojunction engineering, and thus promotes the application of photocatalytic technology in pollutant degradation.

Recently, the use of semiconductor-based photocatalytic technology as an effective way to mitigate the environmental crisis attracted considerable interest. Here, the S-scheme BiOBr/CdS heterojunction with abundant oxygen vacancies (Vo-BiOBr/CdS) was prepared by the solvothermal method using ethylene glycol as a solvent. The photocatalytic activity of the heterojunction was investigated by degrading rhodamine B (RhB) and methylene blue (MB) under 5 W light-emitting diode (LED) light. Notably, the degradation rate of RhB and MB reached 97% and 93% in 60 min, respectively, which were better than that of BiOBr, CdS, and BiOBr/CdS. It was due to the construction of the heterojunction and the introduction of Vo, which facilitated the spatial separation of carriers and enhanced the visible-light harvest. The radical trapping experiment suggested that superoxide radicals (·O₂⁻) acted as the main active species. Based on valence balance spectra, Mott-Schottky(M-S) spectra, and DFT theoretical calculations, the photocatalytic mechanism of the S-scheme heterojunction was proposed. This research provides a novel strategy for designing efficient photocatalysts by constructing S-scheme heterojunctions and introducing oxygen vacancies for solving environmental pollution.

To improve the separation efficiency of photogenerated carriers in ZnS, constructing a ZnS-based heterostructure with ZnO is assessed to be an efficient strategy, and a ZnO/ZnS photocatalyst was prepared by a solid-phase approach, and the structure and morphology were systematically studied. The ZnO/ZnS photocatalyst showed excellent photocatalytic properties on methyl orange, rhodamine B and tetracycline under UV light irradiation, indicating that the photocatalyst exhibited efficient broad-spectrum photocatalytic performance. Compared with ZnS, the degradation rates of ZnO/ZnS photocatalysts for methyl orange, rhodamine B and tetracycline under UV light increased from 21%, 9% and 32% to 96%, 94% and 93%, respectively, higher than the reported ZnO/ZnS composites synthesized by a novel wet chemical route, attributing to the improvement of light absorption ability and the effective separation of carriers. In addition, the influence of the sacrificial agent on the reaction system was investigated, and the synergistic mechanism of ZnO and ZnS in the catalytic process was analyzed according to the fluorescence spectra, photocurrent and first-principles calculation results, and a possible catalytic mechanism was put forward.

Using the first principles method combined with the CALYPSO structure prediction method, the authors have investigated the geometries of the lowest‐energy and its isomers of ScK_n (n = 2–12) clusters, and the electronic configurations and magnetic moments of each clusters. With the increasing size of ScK_n clusters, the transition‐metal Sc atom gradually slides from the corner (for n ≤ 8) to core of cage‐like structures (for n > 9). After detailed check out the binding energy per atom E_b, second‐order difference of energy ∆E, and fragmentation energies E_f, the authors found out that the cage‐like ScK_n (n = 9–12) clusters are more stable than the small‐sized ScK_n (n = 2–8) clusters, and the ScK₈, ScK₁₀, and ScK₁₂ are more stable than their neighbors. The enhanced magnetic moments are found in ScK_n (n = 9–12) clusters whose total magnetic moments are 2, 3, 4, and 5 μ_B, respectively. The origination of the enhanced magnetic moments is further investigated using the Mulliken population, the molecular orbitals and the chemical bonding analysis. The results show that the large magnetic moments have relation with the interaction between Sc and K atoms. The valence shell of superatom ScK₁₂ cluster can be described as 1S²1P⁶1D⁵2S², which made its magnetic moments as large as 5 μ_B.

In order to have an impact on carbon emissions, new stable materials for carbon capture should be able to adsorb CO₂ from a mixture of other gases efficiently. Based on density functional theory calculations, we showed that the cluster has an excellent capture capacity of CO₂ and high CO₂ selectivity under ambient conditions. has an O₂-resist property because this cluster is similar to which contains 40 electrons with a larger energy gap. The cluster prefers to adsorb CO₂ compared with CH₄, H₂ and N₂, and the CO₂ molecule can be chemically adsorbed on the cluster by overcoming a lower barrier, which originates from the introduction of the Mg atom. When seven CO₂ molecules are chemically adsorbed on the cluster, the capture capacity of CO₂ can reach up to 18.99 mol kg⁻¹; this means that the cluster can be viewed as a potential candidate material for CO₂ capture.