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Cited by 33 publications
(4 citation statements)
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“…The model only predicts the proper desorption energy distribution under the zero kinetic order, and the results are depicted in Figure b. A quasi-terrace appears with a relatively steady R 2 between 81 and 92 cycles, which correspond to the temperature between 376 and 436 K. Therefore, the average desorption energy is approximately 53.23 kJ·mol –1 , which is consistent with the reported results of 29.26–66.04 kJ·mol –1 . …”
Section: Results and Discussionsupporting
confidence: 85%
“…The model only predicts the proper desorption energy distribution under the zero kinetic order, and the results are depicted in Figure b. A quasi-terrace appears with a relatively steady R 2 between 81 and 92 cycles, which correspond to the temperature between 376 and 436 K. Therefore, the average desorption energy is approximately 53.23 kJ·mol –1 , which is consistent with the reported results of 29.26–66.04 kJ·mol –1 . …”
Section: Results and Discussionsupporting
confidence: 85%
“…Whatever the method of calculation and the basis set used, the adsorption energies of PY and 44BPY molecules adsorbed on Al 4 O 6 cluster (∼46 kcal/mol) compare very well to the experimental value of ∼45 kcal/mol for ammonia adsorption on alumina surface . They are considerably larger than those obtained with Al(OH) 3 (∼32 kcal/mol), Al 4 O 9 H 6 (∼24 kcal/mol), and Al 10 O 21 H 12 (∼25 kcal/mol).…”
Section: Resultssupporting
confidence: 66%
“…The corrected adsorption energies are only slightly sensitive to the basis set and electron correlation effects, whereas they depend on the size and shape of the cluster model. However, the ESP analysis reveals that the charge-transfer effects are more important in PY and 44BPY Lewis complexes formed with the Al 4 O 6 cluster than formed with hydrogenated clusters Al(OH) 3 , Al 4 O 9 H 6 , and Al 10 O 21 H 12 Consequently, the adsorption energies of PY and 44BPY complexes to Al 4 O 6 cluster (∼46 kcal/mol), which compare very well to experiment, are strongly larger than those complexed to Al(OH) 3 (∼32 kcal/mol), Al 4 O 9 H 6 , and Al 10 O 21 H 12 (∼25 kcal/mol) clusters. The non-hydrogenated cluster Al 4 O 6 is more adapted to represent the ionic charater of alumina surface than the hydrogenated clusters.…”
Section: Discussionmentioning
confidence: 57%
“…Systems do exist in which the net heat of sorption is temperature independent, for example, ammonia or silica-alumina surfaces (Clark, Holm & Blackburn, 1962). To explain the temperature independence the authors postulated that changes with temperature in the vibrational energy of the ammonia molecule, both in the adsorbed state and in the gas phase, are very similar.…”
Section: Resultsmentioning
confidence: 99%