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Volumn 112, Issue 49, 2008, Pages 19293-19301

Computational study of brønsted acidity of faujasite. effect of the al content on the infrared OH stretching frequencies

Author keywords

[No Author keywords available]

Indexed keywords

AL CONTENTS; COMMERCIAL SAMPLES; COMPUTATIONAL RESULTS; COMPUTATIONAL STUDIES; EXPERIMENTAL DATUM; EXPERIMENTAL VALUES; FAUJASITE; INFRA RED BANDS; O-H STRETCHING BANDS; PERIODIC DENSITIES; STRETCHING FREQUENCIES; UNIT CELLS;

EID: 64349099089     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp807623m     Document Type: Article
Times cited : (30)

References (68)
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    • 0000082947 scopus 로고
    • Zeolite Chemistry and Catalysis
    • Rabo, J. A, Ed, The American Chemical Society: Washington, DC
    • Rabo, J. A., Ed. Zeolite Chemistry and Catalysis; American Chemical Society Monograph 171; The American Chemical Society: Washington, DC, 1976.
    • (1976) American Chemical Society Monograph , vol.171
  • 59
    • 84869278700 scopus 로고    scopus 로고
    • p is the execution time of the parallel algorithm with p processors. It is a value, typically between zero and one, estimating how well-utilized the processors are in solving the problem, comparedtohowmucheffort is wasted in communication and synchronization.
    • p is the execution time of the parallel algorithm with p processors. It is a value, typically between zero and one, estimating how well-utilized the processors are in solving the problem, comparedtohowmucheffort is wasted in communication and synchronization.
  • 63
    • 64349104541 scopus 로고    scopus 로고
    • The calculation of OH frequencies, which is the major concern in this study, requires the evaluation of the curve energy vs OH distance. Thus, an accurate description of the energetics of the system is required, and the GGA methodology performs particularly well in this aspect
    • The calculation of OH frequencies, which is the major concern in this study, requires the evaluation of the curve "energy vs OH distance". Thus, an accurate description of the energetics of the system is required, and the GGA methodology performs particularly well in this aspect.
  • 64
    • 64349091345 scopus 로고    scopus 로고
    • Nonbonding Si-Si distances play a significant role in determining the structure of crystalline silicates. This has been recognised by O'Keeffe and collaborators among others. A key paper can be found in O'Keeffe, M, Hyde, B. G. Acta Crystallogr, Sect. B 1978, 34, 27
    • Nonbonding Si-Si distances play a significant role in determining the structure of crystalline silicates. This has been recognised by O'Keeffe and collaborators among others. A key paper can be found in O'Keeffe, M.; Hyde, B. G. Acta Crystallogr., Sect. B 1978, 34, 27.
  • 65
    • 84869278701 scopus 로고    scopus 로고
    • Geometry of SiOSi units closer to the Brønsted site do not remain nearly unchanged and, as expected, the perturbation is more noticeable close to the OH site. We have not further analyzed the extent of the local perturbation as this aspect is not relevant for this study
    • Geometry of SiOSi units closer to the Brønsted site do not remain nearly unchanged and, as expected, the perturbation is more noticeable close to the OH site. We have not further analyzed the extent of the local perturbation as this aspect is not relevant for this study.
  • 66


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