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COMPARATIVE STUDY ON THE NO₂ BINDINGS TO (MGO)N AND (CAO)N CLUSTERS, N = 4, 6, AND 9: FORMATION OF NITRITE AND NITRATE

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dc.contributor.author FATHI HASSAN BAWA
dc.date.accessioned 2023-11-30T04:48:37Z
dc.date.available 2023-11-30T04:48:37Z
dc.date.issued 2010-06-09
dc.identifier.citation Karlsen, E. J., Nygren, M. A., & Pettersson, L. G. (2003). Comparative study on structures and energetics of NO x, SO x, and CO x adsorption on alkaline-earth-metal oxides. The Journal of Physical Chemistry B, 107(31), 7795-7802. en_US
dc.identifier.issn 0253-5106
dc.identifier.uri http://142.54.178.187:9060/xmlui/handle/123456789/19982
dc.description.abstract A comparative study on MgO and CaO clusters toward NO2 adsorption have been investigated theoretically by the density functional theory, approach Beck3LYP. Bond lengths, bond angles as well as adsorption energies of the MgO−NO₂ and CaO−NO₂ modes are calculated for varieties of sites on the three model clusters. The results indicated that there is a weak bound involving the (MgO)₉ cluster to the magnesium cations at face site (0.32 eV) and edge site (0.36 eV), and found sensitive to the size of the cluster that (0.87 eV) and (1.23 eV) are obtained for (MgO)₆ and (MgO)₄, respectively. In contrast, the binding stabilities for NO₂ towards surface nitrite formation reveal significantly different (1.37 eV) and (1.66 eV) are obtained for (CaO)₄, and (CaO)₉ clusters respectively. The NO₂ adsorption was found also reactive on (CaO)₉ forming nitrate species, and present slightly large binding energy compared to (MgO)₉ clusters. The reason for the difference in binding energies is discussed in terms of cluster electro-positivity, and the nature of the highest occupied molecular orbital. NO₃²⁻surface species is also characterized. en_US
dc.description.sponsorship The chemical society of Pakistan is an approved society from the PSF. en_US
dc.language.iso en en_US
dc.publisher The chemical society of Pakistan is an approved society from the PSF. en_US
dc.title COMPARATIVE STUDY ON THE NO₂ BINDINGS TO (MGO)N AND (CAO)N CLUSTERS, N = 4, 6, AND 9: FORMATION OF NITRITE AND NITRATE en_US
dc.type Article en_US


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