Zeolites are versatile and fascinating materials which are vital for a wide range of industries, due to their unique structural and chemical properties, which are the basis of applications in gas separation, ion exchange and catalysis. Given their economic impact, there is a powerful incentive for smart design of new materials with enhanced functionalities to obtain the best material for a given application. Over the last decades, theoretical modeling has matured to a level that model guided design has become within reach. Major hurdles have been overcome to reach this point and almost all contemporary methods in computational materials chemistry are actively used in the field of modeling zeolite chemistry and applications. Integration of complementary modeling approaches is necessary to obtain reliable predictions and rationalizations from theory. A close synergy between experimentalists and theoreticians has led to a deep understanding of the complexity of the system at hand, but also allowed the identification of shortcomings in current theoretical approaches. Inspired by the importance of zeolite characterization which can now be performed at the single atom and single molecule level from experiment, computational spectroscopy has grown in importance in the last decade. In this review most of the currently available modeling tools are introduced and illustrated on the most challenging problems in zeolite science. Directions for future model developments will be given.
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http://dx.doi.org/10.1039/c5cs00029g | DOI Listing |
J Am Chem Soc
January 2025
Center for Sustainable Catalysis and Engineering, KU Leuven, Celestijnenlaan 200F, Leuven 3001, Belgium.
The local environment of the active site, such as the confinement of hydronium ions within zeolite pores, significantly influences catalytic turnover, similar to enzyme functionality. This study explores these effects in the hydrolysis of guaiacols─lignin-derived compounds─over zeolites in water. In addition to the interesting catechol products, this reaction is advantageous for study due to its bimolecular hydrolysis pathway, which involves a single energy barrier and no intermediates, simplifying kinetic studies and result interpretation.
View Article and Find Full Text PDFEnviron Technol
February 2025
Faculty of Built Environment, University of New South Wales, Sydney, Australia.
Ecological ditches serve as one of the important measures for the concentrated infiltration of stormwater in the construction process of sponge cities. Prolonged concentrated infiltration of stormwater can lead to the accumulation of pollutants and pollution risks in the substrate of ecological ditches. In this study, two different substrate ecological ditches were constructed, namely, a combined substrate ecological ditch with zeolite + ceramsite (EA), and a biological substrate ecological ditch (EB).
View Article and Find Full Text PDFNanoscale
January 2025
School of Chemistry and Chemical Engineering, North Minzu University, Yinchuan 750021, PR China.
Despite the potential to significantly enhance the economic viability of biomass-based platforms through the selective conversion of glycerol to 1,3-dihydroxyacetone (DHA), a formidable challenge persists in simultaneously achieving high catalytic activity and stability along this reaction pathway. Herein, we have devised a strategic approach to manipulate the interfacial integration within composite catalysts to address the performance trade-off. Through the modulation of the composite process involving a bio-templated porous ZSM-5 zeolite platform (bZ) and an Au/CuZnO catalyst, three distinct interfacial bonding modes were achieved: physical milling, encapsulation by zeolite, and growth on zeolite.
View Article and Find Full Text PDFAcc Chem Res
January 2025
The Wolfson Catalysis Centre, Department of Chemistry, University of Oxford, Oxford OX1 3QR, U.K.
ConspectusThe discovery of reversible hydrogenation using metal-free phosphoborate species in 2006 marked the official advent of frustrated Lewis pair (FLP) chemistry. This breakthrough revolutionized homogeneous catalysis approaches and paved the way for innovative catalytic strategies. The unique reactivity of FLPs is attributed to the Lewis base (LB) and Lewis acid (LA) sites either in spatial separation or in equilibrium, which actively react with molecules.
View Article and Find Full Text PDFJ Hazard Mater
January 2025
Key Laboratory for Green Chemical Process of Ministry of Education, Hubei Key Lab of Novel Reaction & Green Chemical Technology, School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology, Wuhan 430205, PR China. Electronic address:
Pd-zeolite is considered one of the most promising passive NO adsorber (PNA) materials for NO purification in diesel vehicles during cold start. Nevertheless, the scarcity and high cost of the precious metal Pd restrict the industrialisation of Pd-zeolites as PNA. This work developed a bimetallic Mn and Ba co-modified SSZ-13 as non-precious metal PNA material.
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