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Density Functional Theory Study of NO Adsorbed in A-Zeolite

Liu, Y.-J.; Lund, A.; Persson, Petter LU and Lunell, S. (2005) In The Journal of Physical Chemistry Part B 109(16). p.7948-7951
Abstract
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, 14N hyperfine... (More)
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, 14N hyperfine coupling tensors, and 23Na 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. (Less)
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author
publishing date
type
Contribution to journal
publication status
published
subject
in
The Journal of Physical Chemistry Part B
volume
109
issue
16
pages
7948 - 7951
publisher
The American Chemical Society
external identifiers
  • scopus:18444394002
ISSN
1520-5207
DOI
10.1021/jp044198b
language
English
LU publication?
no
id
9f6fff47-269e-4754-90fe-d0935b4cc171 (old id 1457773)
date added to LUP
2009-08-31 11:21:47
date last changed
2017-01-01 06:51:50
@article{9f6fff47-269e-4754-90fe-d0935b4cc171,
  abstract     = {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, 14N hyperfine coupling tensors, and 23Na 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.},
  author       = {Liu, Y.-J. and Lund, A. and Persson, Petter and Lunell, S.},
  issn         = {1520-5207},
  language     = {eng},
  number       = {16},
  pages        = {7948--7951},
  publisher    = {The American Chemical Society},
  series       = {The Journal of Physical Chemistry Part B},
  title        = {Density Functional Theory Study of NO Adsorbed in A-Zeolite},
  url          = {http://dx.doi.org/10.1021/jp044198b},
  volume       = {109},
  year         = {2005},
}