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Density Functional Theory Study of NO Adsorbed in A-Zeolite

Liu, Ya-Jun and Lund, Anders and Persson, Petter and Lunell, Sten (2005) Density Functional Theory Study of NO Adsorbed in A-Zeolite. Journal of Physical Chemistry B, 109 (16). pp. 7948-7951. ISSN 1520-6106. doi:10.1021/jp044198b.

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Density functional theory was employed to investigate the adsorption site and hyperfine interactions of nitric oxide adsorbed in Na-LTA (previous name NaA) zeolite. Three different cluster models of increasing complexity were used to represent the zeolite network:  (1) a six-membered ring terminated by hydrogen atoms with one sodium ion above the ring, (2) as model 1 with the addition of three sodium ions located at the centers of three imagined four-membered rings adjacent to the six-membered ring, and (3) as model 2 with the addition of the three four-membered rings adjacent to the six-membered ring. Calculations on the largest system (model 3) showed very good agreement with measured electronic Zeeman interaction couplings, ^(14)N hyperfine coupling tensors, and ^(23)Na hyperfine and nuclear quadruple coupling tensors of the S = 1/2 Na+···N−O adsorption complex when the position of the sodium ion was relaxed. The optimized geometry of the complex agreed nicely with that estimated experimentally, except for the Na−N distance, where the present results indicate that the distance deduced from previous ENDOR experiments may be underestimated by as much as 0.5 Å.

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Persson, Petter0000-0001-7600-3230
Additional Information:© 2005 American Chemical Society. Received: December 21, 2004; In Final Form: February 24, 2005. Publication Date (Web): March 25, 2005. We are indebted to Prof. H. Yahiro, Ehime University, Matsuyama, Japan for valuable discussion. The Swedish Research Council (VR), the Göran Gustafsson Foundation, the Trygger Foundation, and the Magnus Bergvall Foundation are gratefully acknowledged for financial support. The Swedish National Supercomputer Centre (NSC) is acknowledged for generous grants of computer resources.
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Swedish Research CouncilUNSPECIFIED
Göran Gustafsson FoundationUNSPECIFIED
Trygger FoundationUNSPECIFIED
Magnus Bergvall FoundationUNSPECIFIED
Issue or Number:16
Record Number:CaltechAUTHORS:20170510-111511308
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Official Citation:Density Functional Theory Study of NO Adsorbed in A-Zeolite Ya-Jun Liu, Anders Lund, Petter Persson, and Sten Lunell The Journal of Physical Chemistry B 2005 109 (16), 7948-7951 DOI: 10.1021/jp044198b
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:77344
Deposited By: Tony Diaz
Deposited On:16 May 2017 20:03
Last Modified:15 Nov 2021 17:30

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