Adsorption of HCl on Single-Crystal α-Al2O3 (0001) Surface: A DFT Study

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Journal titleThe Journal Of Physical Chemistry B: Condensed Phase
Pages186195; # of pages: 10
AbstractFirst 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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AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedYes
NPARC number12339102
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Record identifierfbf116fc-f732-4fbe-8853-c77921edc15d
Record created2009-09-11
Record modified2017-03-23
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