| DOI | Resolve DOI: https://doi.org/10.1021/jp021559jS1089-5647(02)01559-6 |
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| Author | Search for: Alavi, Saman1; Search for: Sorescu, D.; Search for: Thompson, D. |
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| Affiliation | - National Research Council of Canada. NRC Steacie Institute for Molecular Sciences
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| Format | Text, Article |
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| Abstract | First principles calculations based on density functional theory (DFT) and the pseudopotential method have been used to study the adsorption of HCl on the basal plane of an -Al2O3 crystal. The calculations accurately reproduce the energetic and structural properties of bulk alumina and of the -Al2O3 (0001) surface. A 2 ? 2 supercell slab model was used to study both the molecular and dissociative adsorption of HCl on the -Al2O3 (0001) surface. Our calculations indicate that the dissociative configurations have adsorption energies that are at least 28 kcal/mol greater than the molecular configurations on the surface. Several ionic adsorption configurations have been investigated in which the proton is adsorbed on a nearest neighbor surface O-ion site (1-2 adsorption), or a next nearest neighbor surface O-site (1-4 adsorption). We have found that the highest binding energy corresponds to 1-2 adsorption. Analysis of the surface coverage effects shows that by increasing the coverage of 1-2 adsorbed HCl molecules to a full monolayer, the adsorption energy of each HCl decreases by about 10 kcal/mol as a result of repulsions between neighboring molecules. Implications of HCl binding to particles of -Al2O3 released in the exhaust of the space shuttle booster rockets on the active chlorine-producing reaction in the stratosphere are discussed. |
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| Publication date | 2003-01-09 |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| NPARC number | 12339102 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | fbf116fc-f732-4fbe-8853-c77921edc15d |
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| Record created | 2009-09-11 |
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| Record modified | 2020-04-02 |
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