Ab Initio Thermodynamic Investigation of Monolayer Stability of Multicomponent Metal Oxides: MxOy/ZnO(0001) and MxOy/TiO2(110) (M = Pd, Ru, Ni, Pt, Au, Zn)

2017 ◽  
Vol 121 (39) ◽  
pp. 21439-21448 ◽  
Author(s):  
A. S. M. Jonayat ◽  
Adri C. T. van Duin ◽  
Michael J. Janik
Keyword(s):  
Metal Oxides ◽  
Ab Initio ◽  
Thermodynamic Investigation ◽  
Monolayer Stability

Heats of Formation of Alkali Metal and Alkaline Earth Metal Oxides and Hydroxides:  Surprisingly Demanding Targets for High-Level ab Initio Procedures

2003 ◽  
Vol 107 (29) ◽  
pp. 5617-5630 ◽  
Author(s):  
Michael B. Sullivan ◽  
Mark A. Iron ◽  
Paul C. Redfern ◽  
Jan M. L. Martin ◽  
Larry A. Curtiss ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Metal Oxides ◽  
Ab Initio ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Heats Of Formation ◽  
Alkaline Earth Metal ◽  
Alkaline Earth Metal Oxides ◽  
High Level

Theoretical Fingerprints of Transition Metal L2,3 XANES and ELNES for Lithium Transition Metal Oxides by ab Initio Multiplet Calculations

2011 ◽  
Vol 115 (23) ◽  
pp. 11871-11879 ◽  
Author(s):  
Hidekazu Ikeno ◽  
Teruyasu Mizoguchi ◽  
Yukinori Koyama ◽  
Zenpachi Ogumi ◽  
Yoshiharu Uchimoto ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Oxides ◽  
Ab Initio ◽  
Transition Metal Oxides

Adsorption of H2O on metal oxides: a periodic ab-initio investigation

1998 ◽  
Vol 402-404 ◽  
pp. 104-109 ◽  
Author(s):  
Jamila Ahdjoudj ◽  
Christian Minot
Keyword(s):  
Metal Oxides ◽  
Ab Initio

Electronic, vibrational and related properties of group IV metal oxides by ab initio calculations

2008 ◽  
Vol 255 (3) ◽  
pp. 752-754 ◽  
Author(s):  
H.W. Leite Alves ◽  
C.C. Silva ◽  
A.T. Lino ◽  
P.D. Borges ◽  
L.M.R. Scolfaro ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Metal Oxides ◽  
Ab Initio ◽  
Group Iv

ChemInform Abstract: Rapid Microwave Preparation and ab initio Studies of the Stability of the Complex Noble Metal Oxides La2BaPdO5and La2BaPtO5.

ChemInform ◽  
2014 ◽  
Vol 45 (19) ◽  
pp. no-no
Author(s):  
Lauren M. Misch ◽  
Jakoah Brgoch ◽  
Alexander Birkel ◽  
Thomas E. Mates ◽  
Galen D. Stucky ◽  
...  
Keyword(s):  
Metal Oxides ◽  
Ab Initio ◽  
Noble Metal ◽  
Noble Metal Oxides ◽  
The Stability
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