Combined computational and experimental investigation of SOx adsorption on MgO
Article Abstract:
The use of alkaline-earth-oxide based NOx adsorbents for emissions control is the ready poisoning of these materials by SOx are discussed. The result provide a consistent picture of SOx chemistry on MgO and SO2 and SO3 are found through computation to combine preferentially through their sulfur centers to surface oxide anions to form surface sulfite and sulfate, respectively.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
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Effect of particle size on the adsorption of O and S atoms on Pt: a density-functional theory study
Article Abstract:
The effect of size on the adsorption energies on small Pt particles is performed by a series of DFT-GGA calculations on Pt. Clusters of varying sizes are studied. The result indicates that small clusters may exhibit significant differences in reactivity among themselves and between themselves and large particles.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
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Chemistry of sulfur oxides on transition metals. III. Oxidation of SO2 and self-diffusion of O, SO2, and SO3 on Pt(111)
Article Abstract:
A study was conducted on the chemical kinetics of the Pt catalyzed oxidation reaction SO2(g) + 1/2O2(g) <->Pt SO3(g) using the first-principles density functional theory (DFT). A detailed investigation is conducted on the diffusion processes of O, SO2, and SO3, revealing complex and unintuitive behavior.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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