Structure and adsorption of a basic probe molecule on H-ZSM-5 nanostructured zeolite: An embedded ONIOM study

Lomratsiri, Jarun; Probst, Michael; Limtrakul, Jumras

doi:10.1016/j.jmgm.2005.12.007

Cited by 35 publications

(50 citation statements)

References 46 publications

(54 reference statements)

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“…In general, the quality of the results using ONIOM is similar to those computed with periodic calculations [30] and with less computational cost, than did with comparable constrained clusters [31]. Beside this, it has been shown in the literature that the computed adsorption energies with ONIOM method compared well with experimentally reported values [32][33][34].…”

Section: Models and Methodologysupporting

confidence: 66%

ONIOM study of Ga/SAPO-11 catalyst: Species formation and reactivity

Sierraalta

Áñez

Ehrmann

2007

Journal of Molecular Catalysis A: Chemical

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Section: Models and Methodologysupporting

confidence: 66%

ONIOM study of Ga/SAPO-11 catalyst: Species formation and reactivity

Sierraalta

Áñez

Ehrmann

2007

Journal of Molecular Catalysis A: Chemical

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“…In general, the quality of the results using ONIOM2 is similar to those computed with periodic calculations [34] but with less computational cost than did with comparable constrained clusters [35]. Beside this, it has been shown in the literature that the calculated adsorption energies with ONIOM2 method compare well with experimental reported values [36][37][38].…”

Section: Computational Details and Modelssupporting

confidence: 65%

Theoretical ONIOM2/DFT study of Pd/ZSM-5 catalyst: CO and NO adsorption

Sierraalta

Aòez

Rincón

2014

JCM

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In this study, we carried out two-layer ONIOM(DFT:MM) calculations to determine the adsorption enthalpies and vibrational frequencies of NO and CO molecules, on palladium exchanged zeolite (Pd/ZSM-5) catalyst. The results reveal that the local Al distribution near to Pd +2 influence the stretching frequencies as well as the adsorption enthalpies. The nine possible Al distributions studied can be gathered in two groups. One responsible for high CO and NO frequencies (υCO = 2146 cm −1 and υNO = 1880 cm −1 ) and the other one responsible for the low frequencies (υCO = 2127 cm −1 and υNO = 1840 cm −1 ). In general, the adsorption enthalpy of the CO is similar to the NO therefore; there is not a preferential adsorption of CO over the NO molecule.

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“…350 When the apparent activation energies were corrected for the heats of adsorption, it was concluded that the intrinsic activation energies are similar for all zeolites studies, 351,352 a conclusion that has been questioned recently by Bhan et al and Iglesia et al 353,354 Previous concise summary of some literature data shows that despite the considerable attention that alkane cracking received, there are still various open questions. 322,[360][361][362] More and more calculations have View Article Online adopted periodic boundary conditions, which are reliable as long as the adsorbate molecule is small compared to the simulation cell, to prevent unphysical interactions with neighboring cells. However also from a theoretical point of view, the study of alkane cracking is very challenging, as is obvious from the rich literature that is available in this area.…”

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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Structure and adsorption of a basic probe molecule on H-ZSM-5 nanostructured zeolite: An embedded ONIOM study

Cited by 35 publications

References 46 publications

ONIOM study of Ga/SAPO-11 catalyst: Species formation and reactivity

ONIOM study of Ga/SAPO-11 catalyst: Species formation and reactivity

Theoretical ONIOM2/DFT study of Pd/ZSM-5 catalyst: CO and NO adsorption

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

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