Structures, energies, and electrostatics for methane coniplexed with alumina clusters
Ellen F. Sawilowsky, Oussania Meroueh, H. Bernhard Schlegel, William L. Hase
Ab initio calculations were used to investigate properties of complexes formed from the association of CH4 with Al2O3, Al4O6, and Al8O12 alumina clusters. Methane attaches to a surface Al atom of the cluster to form a complex with an Al-C separation that varies between 2.2 and 2.5 Å. The rotational motion for methane in these complexes is highly fluxional. Extrapolated G2MP2 well depths for the CH4- - -Al2O3, CH4- - -Al4O6, and CH4- - -A18O12 complexes are 21, 14, and 17 kcal/mol, respectively. These different well depths are determined by the accessibility of the Al atom to which CH4 binds and the size of the alumina cluster. The electrostatics of the three alumina clusters are very similar, with a charge on the surface Al atom of +2.2 to 2.3. The potential energy surface for a CH4- - -Al2nO3n cluster is represented semiquantitatively by an analytic function consisting of two-body potentials. The results of this study suggest that the adsorption energy for alkane molecules binding to alumina materials depends very strongly on the structure of the binding site.
Journal of Physical Chemistry A
https://doi.org/10.1021/jp9926084
10.1021/jp9926084
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methane Physics & Astronomy 100%
aluminum oxides Physics & Astronomy 88%
Methane Chemistry 86%
electrostatics Physics & Astronomy 83%
Molecular Cluster Chemistry 71%
Energy Chemistry 51%
atoms Physics & Astronomy 33%
energy Physics & Astronomy 32%
Sawilowsky, E. F., Meroueh, O., Schlegel, H. B., & Hase, W. L. (2000). Structures, energies, and electrostatics for methane coniplexed with alumina clusters. Journal of Physical Chemistry A, 104(21), 4920-4927. https://doi.org/10.1021/jp9926084
Sawilowsky, Ellen F. ; Meroueh, Oussania ; Schlegel, H. Bernhard et al. / Structures, energies, and electrostatics for methane coniplexed with alumina clusters. In: Journal of Physical Chemistry A. 2000 ; Vol. 104, No. 21. pp. 4920-4927.
@article{b33c8e606afe424e82279cd8059b42ac,
title = "Structures, energies, and electrostatics for methane coniplexed with alumina clusters",
abstract = "Ab initio calculations were used to investigate properties of complexes formed from the association of CH4 with Al2O3, Al4O6, and Al8O12 alumina clusters. Methane attaches to a surface Al atom of the cluster to form a complex with an Al-C separation that varies between 2.2 and 2.5 {\AA}. The rotational motion for methane in these complexes is highly fluxional. Extrapolated G2MP2 well depths for the CH4- - -Al2O3, CH4- - -Al4O6, and CH4- - -A18O12 complexes are 21, 14, and 17 kcal/mol, respectively. These different well depths are determined by the accessibility of the Al atom to which CH4 binds and the size of the alumina cluster. The electrostatics of the three alumina clusters are very similar, with a charge on the surface Al atom of +2.2 to 2.3. The potential energy surface for a CH4- - -Al2nO3n cluster is represented semiquantitatively by an analytic function consisting of two-body potentials. The results of this study suggest that the adsorption energy for alkane molecules binding to alumina materials depends very strongly on the structure of the binding site.",
author = "Sawilowsky, {Ellen F.} and Oussania Meroueh and Schlegel, {H. Bernhard} and Hase, {William L.}",
doi = "10.1021/jp9926084",
journal = "Journal of Physical Chemistry A",
Sawilowsky, EF, Meroueh, O, Schlegel, HB & Hase, WL 2000, 'Structures, energies, and electrostatics for methane coniplexed with alumina clusters', Journal of Physical Chemistry A, vol. 104, no. 21, pp. 4920-4927. https://doi.org/10.1021/jp9926084
Structures, energies, and electrostatics for methane coniplexed with alumina clusters. / Sawilowsky, Ellen F.; Meroueh, Oussania; Schlegel, H. Bernhard et al.
In: Journal of Physical Chemistry A, Vol. 104, No. 21, 01.06.2000, p. 4920-4927.
T1 - Structures, energies, and electrostatics for methane coniplexed with alumina clusters
AU - Sawilowsky, Ellen F.
AU - Meroueh, Oussania
AU - Schlegel, H. Bernhard
N2 - Ab initio calculations were used to investigate properties of complexes formed from the association of CH4 with Al2O3, Al4O6, and Al8O12 alumina clusters. Methane attaches to a surface Al atom of the cluster to form a complex with an Al-C separation that varies between 2.2 and 2.5 Å. The rotational motion for methane in these complexes is highly fluxional. Extrapolated G2MP2 well depths for the CH4- - -Al2O3, CH4- - -Al4O6, and CH4- - -A18O12 complexes are 21, 14, and 17 kcal/mol, respectively. These different well depths are determined by the accessibility of the Al atom to which CH4 binds and the size of the alumina cluster. The electrostatics of the three alumina clusters are very similar, with a charge on the surface Al atom of +2.2 to 2.3. The potential energy surface for a CH4- - -Al2nO3n cluster is represented semiquantitatively by an analytic function consisting of two-body potentials. The results of this study suggest that the adsorption energy for alkane molecules binding to alumina materials depends very strongly on the structure of the binding site.
AB - Ab initio calculations were used to investigate properties of complexes formed from the association of CH4 with Al2O3, Al4O6, and Al8O12 alumina clusters. Methane attaches to a surface Al atom of the cluster to form a complex with an Al-C separation that varies between 2.2 and 2.5 Å. The rotational motion for methane in these complexes is highly fluxional. Extrapolated G2MP2 well depths for the CH4- - -Al2O3, CH4- - -Al4O6, and CH4- - -A18O12 complexes are 21, 14, and 17 kcal/mol, respectively. These different well depths are determined by the accessibility of the Al atom to which CH4 binds and the size of the alumina cluster. The electrostatics of the three alumina clusters are very similar, with a charge on the surface Al atom of +2.2 to 2.3. The potential energy surface for a CH4- - -Al2nO3n cluster is represented semiquantitatively by an analytic function consisting of two-body potentials. The results of this study suggest that the adsorption energy for alkane molecules binding to alumina materials depends very strongly on the structure of the binding site.
U2 - 10.1021/jp9926084
DO - 10.1021/jp9926084
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
Sawilowsky EF, Meroueh O, Schlegel HB, Hase WL. Structures, energies, and electrostatics for methane coniplexed with alumina clusters. Journal of Physical Chemistry A. 2000 Jun 1;104(21):4920-4927. doi: 10.1021/jp9926084