Computational Investigations of Metal Oxide Surfaces - Metallic Systems: A Quantum Chemist's Perspective - page 219

. 48.. Yang.C,.Li.YR,.Li.JS,.Yu.WF..Density-functional.study.of.the.surface.and.interface.of.
ZnO/α-Al 2 O 3 (0001).. Surface Review and Letters .2004;11(6):509-513.
. 49.. Ouyang. CY,. SljivanCanin. Z,. Baldereschi. A.. First-principles. study. of. γ-Al 2 O 3 .
(100). surface.. Physical Review B: Condensed Matter and Materials Physics .
2009;79(23):235410-235417.
. 50.. Corral.Valero.M,.Raybaud.P,.Sautet.P..Inluence.of.the.hydroxylation.of.γ-Al 2 O 3 .surfaces.
on.the.stability.and.diffusion.of.single.Pd.atoms:.A.DFT.study.. The Journal of Physical
Chemistry B .2006;110(4):1759-1767.
. 51.. Mason.SE,.Iceman.CR,.Tanwar.KS,.Trainor.TP,.Chaka.AM..Pb(II).Adsorption.on.iso-
structural.hydrated.alumina.and.hematite.(0001).surfaces:.A.DFT.study.. The Journal of
Physical Chemistry C .2009;113(6):2159-2170.
. 52.. Cheng. L,. Ge. Q.. Effect. of. BaO. morphology. on. NO x . abatement:. NO 2 . interaction.
with. unsupported. and. γ-Al 2 O 3 -supported. BaO.. The Journal of Physical Chemistry C .
2008;112(43):16924-16931.
. 53.. Handzlik. JÇ,. Sautet. P.. Structure. of. isolated. Molybdenum(VI). oxide. species. on.
γ-alumina:.A.periodic.density.functional.theory.study.. The Journal of Physical Chemistry
C .2008;112(37):14456-14463.
. 54.. Corral. Valero. M,. Raybaud. P,. Sautet. P.. Interplay. between. molecular. adsorption. and.
metal-support.interaction.for.small.supported.metal.clusters:.CO.and.C 2 H 4 .adsorption.
on.Pd 4 /γ-Al 2 O 3 .. Journal of Catalysis .2007;247(2):339-355.
. 55.. Ionescu. A,. Allouche. A,. Aycard. J-P,. Rajzmann. M,. Le. Gall. R.. Study. of. γ-alumina-
supported.hydrotreating.catalyst:.I..Adsorption.of.bare.MoS 2 .sheets.on.γ-alumina.sur-
faces.. The Journal of Physical Chemistry B .2003;107(33):8490-8497.
. 56.. Arrouvel. C,. Breysse. M,. Toulhoat. H,. Raybaud. P.. A. density. functional. theory. com-
parison.of.anatase.(TiO 2 )-.and.γ-Al 2 O 3 -supported.MoS 2 .catalysts.. Journal of Catalysis .
2005;232(1):161-178.
. 57.. Bermudez.VM.. Energy-level. alignment. in. the. adsorption. of. phosphonyl. reagents. on.
γ-Al 2 O 3 .. Surface Science .2008;602(11):1938-1947.
. 58.. Bermudez. VM.. Computational. study. of. environmental. effects. in. the. adsorption. of.
DMMP,.Sarin,.and.VX.on.γ-Al 2 O 3 :.Photolysis.and.surface.hydroxylation.. The Journal
of Physical Chemistry C .2009;113(5):1917-1930.
. 59.. Joubert.J,.Delbecq.F,.Sautet.P..Alkane.metathesis.by.a.tungsten.carbyne.complex.grafted.
on.gamma.alumina:.Is.there.a.direct.chemical.role.of.the.support?. Journal of Catalysis .
2007;251(2):507-513.
. 60.. Raybaud.P,.Costa.D,.Corral.Valero.M,.Arrouvel.C,.Digne.M,.Sautet.P,.Toulhoat.H..First.
principles.surface.thermodynamics.of.industrial.supported.catalysts.in.working.condi-
tions.. Journal of Physics: Condensed Matter .2008(6):064235.
. 61.. Yourdshahyan. Y,. Ruberto. C,. Halvarsson. M,. Bengtsson. L,. Langer. V,. Lundqvist. BI,.
Ruppi.S,.Rolander.U..Theoretical.structure.determination.of.a.complex.aterial:.κ-Al 2 O 3 ..
Journal of the American Ceramic Society .1999;82(6):1365-1380.
. 62.. Fortrie. R,. Todorova. TK,. Ganduglia-Pirovano. MV,. Sauer. J.. Nonuniform. tempera-
ture. dependence. of. the. reactivity. of. disordered. VO x /κ-Al 2 O 3 (001). surfaces:. A. den-
sity. functional. theory. based. Monte. Carlo. study.. The Journal of Chemical Physics .
2008;129(22):224710-12.
. 63.. Carrasco.J,.Lopez.N,.Illas.F..On.the.convergence.of.isolated.neutral.oxygen.vacancy.and.
divacancy.properties.in.metal.oxides.using.supercell.models.. The Journal of Chemical
Physics .2005;122(22):224705-224714.
. 64.. Carrasco.J,.Gomes.JRB,.Illas.F..Theoretical.study.of.bulk.and.surface.oxygen.and.alu-
minum.vacancies.in.α-Al 2 O 3 .. Physical Review B .2004;69(6):064116.
. 65.. Carrasco.J,.Lopez.N,.Sousa.C,.Illas.F..First-principles.study.of.the.optical.transitions.
of. F. centers. in. the. bulk. and. on. the. (0001). surface. of. α-Al 2 O 3 .. Physical Review B .
2005;72(5):054109.