The adsorption of saturated and unsaturated hydrocarbons on nanostructured zeolites (H-MOR and H-FAU): An ONIOM study

Pantu, Piboon; Boekfa, Bundet; Limtrakul, Jumras

doi:10.1016/j.molcata.2007.07.037

Cited by 32 publications

(48 citation statements)

References 42 publications

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“…Either a cluster based model may be used in which part of the zeolite is cut out from the periodic structure or a periodic model in which the material is simulated using periodic boundary conditions. [273][274][275][276][277][278] In most cases, not all atoms are described at the same level of theory and a layered approach is used in which part of the system is described very accurately and the rest is described at a lower level of theory. 271,272 The periodic model is in principle the most natural way to simulate the molecular environment but also comes at a serious computational cost.…”

Section: View Article Onlinementioning

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: View Article Onlinementioning

confidence: 99%

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

et al. 2015

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“…Because it has the welldefined sizes of channels and cavities without interconnectivity, MOR has been explored as a catalyst and used as an adsorbent of saturated and unsaturated hydrocarbons [11]. In this work we synthesized MOR by using silica from rice husk and the resulting zeolite was modified to generate mesoporous structure by the methods from literatures [12][13][14].…”

Section: Introductionmentioning

confidence: 99%

Mordenite modification and utilization as supports for iron catalyst in phenol hydroxylation

Kulawong

Prayoonpokarach

Neramittagapong

et al. 2011

Journal of Industrial and Engineering Chemistry

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“…This behavior can be explained in terms of the significant stronger electronegativity of halogen atoms containing in these halo-olefins and HFC-245fa comparing with hydrogen atom, which leads to a distinct decrease of pelectron density of the double bond and a marked increase of dipole moment for these halo-olefins and HFC-245fa molecules. Therefore the adsorbate-adsorbent interactions of both haloolefinic impurities and HFC-245fa with NaY or KY are mainly governed by the van der Waals interaction, consequently resulting in no significant difference in adsorption affinity between these halo-olefins and HFC-245fa [15,16]. Contrary to NaY and KY zeolites, after the adsorption on CuY zeolite which also contains univalent cation Cu + , HCFC-1233zd is almost completely removed from HFC-245fa product feed at a certain temperature range.…”

Section: 2mentioning

confidence: 99%

“…It has been reported that the double bond of the olefin can form p-complexes with some transition metal cations such as Cu + and Ag + , and a difference in adsorption affinity between olefin and alkane can be achieved [17,18]. HCFC-1233zd can also [13,15,16,19,20]. It is well known that Brønsted acid sites are generated via the hydrolysis of water molecules associated to the multivalent metal cations in the zeolite [12,21].…”

Section: 2mentioning

confidence: 99%