Adsorption and decomposition of NO on magnesium oxide: a quantum chemical study
Article Abstract:
The adsorption of NO on MgO surface was studied via embedded cluster model calculations based on density functional theory. Results indicate that, on terrace sites, only weakly physisorbed NO and cis-N2O2 adspecies were found, whereas at low-coordinated Mg(sub xc)-O(sub yc) pair sites on steps and corners, two adsorption modes, namely, bridge mode and chain mode, were found for monomeric NO adsorption. NO adsorbed in the chain mode is highly activated, leading to the formation of NO(sub 2)(super 2-) surface species. The NO(sub 2)(super 2-) surface series could be involved as an intermediate in O-exchange reaction between NO and MgO solid and in the desorption process. It has proposed, for the first time, and verified theoretically the existence of the stable surface species N(sub 2)O(sub 3)(super 2-) in the NO/MgO adsorption system.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
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In situ Raman characterization of oxide phase transitions and peroxide species by (super 18) O-labeling
Article Abstract:
Time-resolved in situ Raman spectroscopic experiments were conducted to determine the stability of barium peroxide under varying temperatures and oxygen pressures. The behavior of the barium peroxide was compared to the kinetics of nitric oxide during catalytic decomposition. The oxygen partial pressures during the catalytic phase were also measured. The findings demonstrate that crystalline barium peroxide does not participate in the catalytic cycle which involves gas-phase nitric oxide activation.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
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Catalytic decomposition of N2O on CaO and MgO: experiments and ab initio calculations
Article Abstract:
A study was conducted to analyze the catalytic activity of calcium oxide and magnesium oxide toward the decomposition of N2O. The study was carried out in a fixed-bed reactor supporting a quartz tube fitted with a sintered quartz frit. The gas residence time and the active surface area were utilized to determine the effect of mass transport in the pores of the catalysts. Experimental results indicated that the activation energy for N2O dissociation was about 10 kcal/mol lower on CaO than on MgO.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
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