Recent Advancements in Pyrolysis of Halogen-Containing Plastics for Resource Recovery and Halogen Upcycling: A State-of-the-Art Review.

Plastic waste has emerged as a serious issue due to its impact on environmental degradation and resource scarcity. Plastic recycling, especially of halogen-containing plastics, presents challenges due to potential secondary pollution and lower-value implementations. Chemical recycling via pyrolysis is the most versatile and robust approach for combating plastic waste.

Unraveling the effect of particle size of active metals in Ni/MgO on methane activation and carbon growth mechanism.

For dry reforming of methane, the active metal particle size of the catalyst has a significant effect on both the reaction activity and the resistance to carbon deposition. In this study, nickel particles of different sizes (Ni13, Ni25, and Ni37) supported on the MgO(100) slab are used to study the mechanism of CH activation and carbon growth based on DFT theoretical calculations. According to the results, the energy of adsorption for reaction intermediates changes depending on the size of the active metal.

Effects of Cu ratios on the C-C growth mechanism on copper-nickel bimetallic surfaces.

The adsorption and growth mechanisms of C ( = 1-6) on different Cu-Ni surfaces are calculated by density functional theory (DFT). The results demonstrate that Cu doping affects the growth mechanism of the deposited carbon on the catalyst surface. Firstly, the addition of Cu weakens the interaction between C and the adsorbed surface, which is proved by the results of density of states (DOS) and partial density of states (PDOS).

Density Functional Theory Studies on the Hydrolysis of Levoglucosenone to 5-Hydroxymethylfurfural.

Selective conversion of lignocellulosic biomass-derived chemicals is of critical significance for sustainable fine and commodity chemical industries. Cellulose-derived levoglucosenone (LGO) has a promising potential for producing 5-hydroxymethylfurfural (HMF) with a substantial yield under acid conditions, but the mechanism is unidentified. Herein, we disclose the mechanism of LGO conversion to HMF in the aqueous phase without and with HSO as a catalyst by density functional theory (DFT) calculations for the first time.

From Spent Lithium-Ion Batteries to Low-Cost LiSiO Sorbent for CO Capture.

The huge consumption of fossil fuels leads to excessive CO emissions, and its reduction has become an urgent worldwide concern. The combination of renewable energies with battery energy storage, and carbon capture, utilization, and storage are well acknowledged as two major paths in achieving carbon neutrality. However, the former route faces the discard problem of a large amount of lithium-ion batteries (LIBs) due to their limited lifespan, while it is costly to obtain effective CO-capturing materials to put the latter into implementation.

Continuous, Large-Scale, and High Proportion of Bioinspired Phosphogypsum Composites via Reactive Extrusion.

Biological matter evolution provides an idea for the human design and synthesis of new materials. However, biomimetic materials only stay in laboratory-scale models, and their large-scale industrial applications are yet to be realized. Here, inspired by nacre's architecture, we report a continuous, large-scale method to fabricate phosphogypsum composites by reactive extrusion strategy.

Understanding the nature of NH-coordinated active sites and the complete reaction schemes for NH-SCR using Cu-SAPO-34 catalysts.

Cu-SAPO-34 zeolite catalysts show excellent NH3-SCR performance at low temperature, which is due to the catalytic capacity of copper species. Isolated CuII ions and CuIIOH are active sites, but their nature and role are not fully understood. This paper reports the DFT calculations in combination with ab initio thermodynamics to investigate NH3 and H2O coordination to copper species under typical NH3-SCR reaction conditions.

Experimental and thermodynamic study of banana peel non-catalytic gasification characteristics.

The Gasification performance of banana peel was examined in a fixed bed reactor. Effect of temperature, steam to carbon ratio (S/C), drying treatment on syngas composition, gas yield, CO selectivity and carbon conversion efficiency (CCE) were investigated. The influence of temperature and S/C on hydrogen production was investigated by thermodynamic analysis.

Insight into the effect of facet-dependent surface and oxygen vacancies of CeO for Hg removal: From theoretical and experimental studies.

The reaction mechanisms of Hg oxidation on CeO(111) and (110) surface are clarified by a group of designed experiments and density functional theory (DFT) calculations. CeO nanorods and nanoparticles with exposure (110) and (111) faces were prepared by hydrothermal methods, and their morphological properties were investigated using XRD, XPS and HRTEM. Combined experimental and DFT results, the nanorods show better activity than nanoparticles.

Irregular influence of alkali metals on Cu-SAPO-34 catalyst for selective catalytic reduction of NO with ammonia.

SCR activity of Cu-SAPO-34 catalyst was reduced by alkali metal ions. The alkali metals ions (Li, Na and K) have shown irregular influences on Cu-SAPO-34. The order of poisoning strengths under 400 °C was found to be: Na > K > Li, which is not consistent with the basicities of their corresponding metals.

New Insight into Polydopamine@ZIF-8 Nanohybrids: A Zinc-Releasing Container for Potential Anticancer Activity.

Despite the initial evidence on the role of zinc and zinc transporters in cancer prevention, little attention has been paid to the zinc-derived compounds. In the present work, we reported a strategy to prepare a kind of zinc-releasing container with enhanced biocompatibility and release dynamics using ZIF-8 nanocrystals as the sacrificial templates. Transmission electron microscopy (TEM) analysis demonstrated that the ZIF-8 nanocrystals were gradually etched out in the aqueous media within 48 h, resulting in hollow nanocapsules.

Correction: ZIF-8@polyoxometalate derived Si-doped ZnWO@ZnO nanocapsules with open-shaped structures for efficient visible light photocatalysis.

Correction for 'ZIF-8@polyoxometalate derived Si-doped ZnWO@ZnO nanocapsules with open-shaped structures for efficient visible light photocatalysis' by Jingyu Ran et al., Chem. Commun.

ZIF-8@polyoxometalate derived Si-doped ZnWO@ZnO nanocapsules with open-shaped structures for efficient visible light photocatalysis.

In this work, we report silicon doped ZnWO4@ZnO nanocapsules with open-shaped structures obtained by a facile encapsulation-calcination strategy derived from ZIF-8 and polyoxometalates. Owing to the unique structure and elemental composition, the as-prepared samples respond well to visible light irradiation for degradating Rhodamine B. The possible photocatalytic reaction mechanisms are presented based on density functional theory (DFT) calculations.

Rapid Ferric Transformation by Reductive Dissolution of Schwertmannite for Highly Efficient Catalytic Degradation of Rhodamine B.

In this study, reductive dissolution of iron oxides was considered for the acceleration of the transformation from Fe(III) to Fe(II) to improve the degradation of rhodamine B (RhB) by potassium persulfate (PS) activation on schwertmannite. The addition of hydroxylamine (HA) showed an enhancement effect on the degradation at pH 3 and 5, but insignificant efficiency of the addition was obtained at pH 9. The surface reduction from Fe(III)-OH to Fe(II)-OH by HA was considered dominant for the acceleration of PS activation through the reductive dissolution process, and the hydroxyl and sulfate radicals generated by the decomposition of surface complexes were main primary reactive oxidants that contributed to the degradation of RhB.

Zeolitic imidazolate framework-8 (ZIF-8) as a sacrificial template: one-pot synthesis of hollow poly(dopamine) nanocapsules and yolk-structured poly(dopamine) nanocomposites.

Hollow poly(dopamine) (PDA) nanocapsules and yolk-structured PDA nanocomposites were prepared by an aqueous one-pot synthesis method utilizing zeolitic imidazolate framework-8 (ZIF-8) nanocrystals as a sacrificial template without any special etchant. The resulting PDA nanocapsules show negligible cytotoxicity in HeLa cells after incubation for 48 h at various doses, which implies their potential as candidates for practical applications in drug transport and targeting.

A facile method for improving the covalent crosslinking adsorption process of catalase immobilization.

In this paper, we introduced a polydiol (mixture of 1,2-propanediol, 1,3-propanediol, and 2,3-butanediol) to improve the covalent crosslinking adsorption process of immobilized catalase onto chitosan beads. The adsorption behavior was investigated by means of adsorption kinetics and adsorption isotherm. The protein content in crosslinking agent required for approximately 45 min to reach the relative equilibrium, and the protein content in solution of the control group and the pretreated group were 6.