Systematic Study of Aluminum Nanoclusters and Anion
Adsorbates
Posted on 2017-10-19 - 18:51
The interactions between aqueous
aluminum (Al) nanoclusters and ions in solution influence the reactivity
of nanomaterials in natural waters and are crucial to the targeted
syntheses of aluminum oxides. To contribute to the fundamental understanding
of how both anion and Al-nanocluster properties affect the interactions,
we carry out systematic modeling studies that employ density functional
theory calculations embedded in a continuum solvent model. Energetic
and electronic structure analysis is applied toward delineating the
interactions of a range of probe adsorbate anions with Al nanoclusters
to elucidate how small molecules may react with naturally occurring
nanomaterials. The study spans seven small molecules on three model
Al nanoclusters. Using this ion set, we correlate the size, shape,
and formal charge of the adsorbate to the trends in adsorption energies.
A key finding is that the collective effects of exposed oxygen functional
groups, i.e., the distribution of functional groups, dictates the
electrostatic potential of the nanocluster surface, which, in turn,
controls trends in anion adsorption. The computed adsorption and deprotonation
trends are correlated to known synthetic routes of Al-nanocluster
formation and subsequent crystallization to give insight into the
potential optimization of synthetic conditions.
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Bennett, Joseph W.; Bjorklund, Jennifer L.; Forbes, Tori Z.; Mason, Sara E. (2017). Systematic Study of Aluminum Nanoclusters and Anion
Adsorbates. ACS Publications. Collection. https://doi.org/10.1021/acs.inorgchem.7b01803
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AUTHORS (4)
JB
Joseph W. Bennett
JB
Jennifer L. Bjorklund
TF
Tori Z. Forbes
SM
Sara E. Mason
KEYWORDS
anion adsorptionAl-nanocluster formationprobe adsorbate anionsAl-nanocluster propertiestheory calculationsSystematic StudyAl nanoclusterssolution influencemodeling studiesAnion Adsorbatesstructure analysisnanocluster surfacemodel Al nanoclusterscontrols trendsdeprotonation trendsAluminum Nanoclustersmoleculealuminum oxidesadsorption energiesinteractionnanomaterial