Acid-based Catalysis in Zeolites Investigated by Density-Functional Methods

Häfner, J.; Benco, Ľ.; Bučko, Tomáš

doi:10.1007/s11244-006-0003-z

Cited by 45 publications

(35 citation statements)

References 82 publications

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“…The basis-set dependent parameters a, b and Do were obtained from CCSD(T) calculations on a set of test molecules adsorbed at an 1T cluster. 179 Using periodic ab initio simulations with the software package VASP, the group of Hafner et al contributed substantially to an improved theoretical description of CO adsorption in zeolites, in particular in MOR 159,185,186 and CHA. Using this method, vibrational frequencies of adsorbed CO can be calculated with near-spectroscopic accuracy.…”

Section: Infrared Spectroscopymentioning

confidence: 99%

Advances in theory and their application within the field of zeolite chemistry

et al. 2015

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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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Section: Infrared Spectroscopymentioning

confidence: 99%

Advances in theory and their application within the field of zeolite chemistry

et al. 2015

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“…Surface science and catalysis are a field where the progress due to the application of ab-initio DFT-calculation has been particularly impressive-we refer to the recent reviews by Nørskov, Scheffler and Toulhoat on heterogeneous catalysis on metals, oxides and sulfides [48] and by Hafner, Benco and Bucko on acid-based catalysis in mesoporous solids [49]. DFT calculations have not only helped to establish a detailed understanding of some key reactions in heterogenous catalysis [50,51], they have also been invaluable in elucidating trends in chemical reactivities.…”

Section: Surface Science and Catalysismentioning

confidence: 99%

Materials simulations using VASP—a quantum perspective to materials science

Häfner

2007

Computer Physics Communications

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“…The LAS strength depends on the position of cation in zeolite framework. There are different assumptions on the sittings of divalent cations in zeolites [9][10][11]. In our calculations we used a-cationic position as the site for all bivalent cations in ZSM-5 zeolite as proposed by Wichterlova [12].…”

Section: Computational Detailsmentioning

confidence: 99%

Intensities of IR stretching bands as a criterion of the strength of Lewis acid sites in ZSM-5 zeolites with bivalent cations

2007

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The DFT calculations were applied to investigate the impact of the nature of bivalent cations M (M = Mg 2+ , Ca 2+ , Sr 2+ , Zn 2+ , Mn 2+ , Co 2+ , Ni 2+ ) in cation-exchanged ZSM-5 zeolites on the Lewis acid site (LAS) strength. Intensities and shifts of IR stretching bands of adsorbed methane were calculated. Adsorption leads to a decrease in their frequencies and a marked increase in the intensities of the symmetric stretching band of methane. At the same time the intensities of the asymmetric stretching bands decrease. To characterize the strength of LAS, Fukui functions were computed. A good linear correlation between the intensity of methane vibrations and the LAS strengths (Fukui function f + ) was found.

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Acid-based Catalysis in Zeolites Investigated by Density-Functional Methods

Cited by 45 publications

References 82 publications

Advances in theory and their application within the field of zeolite chemistry

Advances in theory and their application within the field of zeolite chemistry

Materials simulations using VASP—a quantum perspective to materials science

Intensities of IR stretching bands as a criterion of the strength of Lewis acid sites in ZSM-5 zeolites with bivalent cations

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