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

(2015) CHEMICAL SOCIETY REVIEWS. 44(20). p.7044-7111
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Abstract
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.
Keywords
DENSITY-FUNCTIONAL THEORY, DOPED NANOPOROUS ALUMINOPHOSPHATES, CRYSTALLINE POROUS MATERIALS, CARBON-MONOXIDE ADSORPTION, HOST-GUEST INTERACTIONS, DUAL-CATION SITES, SILICA OLIGOMERIZATION REACTION, SELECTIVE CATALYTIC-REDUCTION, MOLECULAR-DYNAMICS SIMULATIONS, METHANOL-TO-HYDROCARBONS

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Citation

Please use this url to cite or link to this publication:

MLA
Van Speybroeck, Veronique, Karen Hemelsoet, Lennart Joos, et al. “Advances in Theory and Their Application Within the Field of Zeolite Chemistry.” CHEMICAL SOCIETY REVIEWS 44.20 (2015): 7044–7111. Print.
APA
Van Speybroeck, V., Hemelsoet, K., Joos, L., Waroquier, M., Bell, R. G., & Catlow, C. R. A. (2015). Advances in theory and their application within the field of zeolite chemistry. CHEMICAL SOCIETY REVIEWS, 44(20), 7044–7111.
Chicago author-date
Van Speybroeck, Veronique, Karen Hemelsoet, Lennart Joos, Michel Waroquier, Robert G Bell, and C Richard A Catlow. 2015. “Advances in Theory and Their Application Within the Field of Zeolite Chemistry.” Chemical Society Reviews 44 (20): 7044–7111.
Chicago author-date (all authors)
Van Speybroeck, Veronique, Karen Hemelsoet, Lennart Joos, Michel Waroquier, Robert G Bell, and C Richard A Catlow. 2015. “Advances in Theory and Their Application Within the Field of Zeolite Chemistry.” Chemical Society Reviews 44 (20): 7044–7111.
Vancouver
1.
Van Speybroeck V, Hemelsoet K, Joos L, Waroquier M, Bell RG, Catlow CRA. Advances in theory and their application within the field of zeolite chemistry. CHEMICAL SOCIETY REVIEWS. 2015;44(20):7044–111.
IEEE
[1]
V. Van Speybroeck, K. Hemelsoet, L. Joos, M. Waroquier, R. G. Bell, and C. R. A. Catlow, “Advances in theory and their application within the field of zeolite chemistry,” CHEMICAL SOCIETY REVIEWS, vol. 44, no. 20, pp. 7044–7111, 2015.
@article{6977178,
  abstract     = {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.},
  author       = {Van Speybroeck, Veronique and Hemelsoet, Karen and Joos, Lennart and Waroquier, Michel and Bell, Robert G and Catlow, C Richard A},
  issn         = {0306-0012},
  journal      = {CHEMICAL SOCIETY REVIEWS},
  keywords     = {DENSITY-FUNCTIONAL THEORY,DOPED NANOPOROUS ALUMINOPHOSPHATES,CRYSTALLINE POROUS MATERIALS,CARBON-MONOXIDE ADSORPTION,HOST-GUEST INTERACTIONS,DUAL-CATION SITES,SILICA OLIGOMERIZATION REACTION,SELECTIVE CATALYTIC-REDUCTION,MOLECULAR-DYNAMICS SIMULATIONS,METHANOL-TO-HYDROCARBONS},
  language     = {eng},
  number       = {20},
  pages        = {7044--7111},
  title        = {Advances in theory and their application within the field of zeolite chemistry},
  url          = {http://dx.doi.org/10.1039/c5cs00029g},
  volume       = {44},
  year         = {2015},
}

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