A quantum-chemical MINDO/3 study of methane and oxygen interactions with a pure and a modified calcium oxide surface

[1]  F. Illas,et al.  Ab Initio Cluster Model Calculations on the Chemisorption of CO2 and SO2 Probe Molecules on MgO and CaO (100) Surfaces. A Theoretical Measure of Oxide Basicity , 1994 .

[2]  K. Morokuma,et al.  An ab initio molecular orbital study on adsorption at the MgO surface. II. Site dependence of hydrogen chemisorption on the (MgO)4,6,8 clusters , 1994 .

[3]  D. Salahub,et al.  DISSOCIATIVE ADSORPTION OF HYDROGEN MOLECULE IN MGO SURFACES STUDIED BY THE DENSITY FUNCTIONAL METHOD , 1994 .

[4]  M. Baerns,et al.  Transient studies on reaction steps in the oxidative coupling of methane over catalytic surfaces of MgO and Sm2O3 , 1994 .

[5]  V. Choudhary,et al.  Influence of precursors used in preparation of MgO on its surface properties and catalytic activity in oxidative coupling of methane , 1994 .

[6]  T. Bredow,et al.  Theoretical investigations on adsorption at ion crystal surfaces , 1993 .

[7]  J. Sauer.  Starting from first principles , 1993, Nature.

[8]  K. Morokuma,et al.  An ab initio molecular orbital study on adsorption at the MgO surface. I. H2 chemisorption on the (MgO)4 cluster , 1992 .

[9]  Kaoru Fujimoto,et al.  FTIR spectroscopic study of carbon dioxide adsorption/desorption on magnesia/calcium oxide catalysts , 1992 .

[10]  G. Pacchioni,et al.  Molecular orbital cluster model study of bonding and vibrations of CO adsorbed on MgO surface , 1992 .

[11]  G. M. Zhidomirov,et al.  Active centres of magnesium oxide surface and calculations of dissociative chemisorption of methane on modified MgO , 1992 .

[12]  K. Omata,et al.  On the active site of MgO/CaO mixed oxide for oxidative coupling of methane , 1992 .

[13]  Tomoko Watanabe,et al.  Adsorption of methane on magnesium oxide studied by temperature-programmed desorption and ab initio molecular orbital methods , 1991 .

[14]  Hisayoshi Kobayashi,et al.  Ab initio MO study on adsorption of a hydrogen molecule onto MgO(100) surface , 1990 .

[15]  V. Birss,et al.  Conversion of Methane by Oxidative Coupling , 1990 .

[16]  M. Baerns,et al.  Oxidative coupling of methane. I: Alkaline earth compound catalysts , 1989 .

[17]  T. Komatsu,et al.  Synthesis of C2H4 by partial oxidation of CH4 over LiCl/NiO , 1989 .

[18]  A. Anderson,et al.  Methyl radical formation over lithium-doped magnesium oxide. Molecular orbital theory , 1988 .

[19]  V. Sokolovskii.  Some principles of choosing catalysts for selective conversions of organic compounds at C−H bonds , 1987 .

[20]  E. Garrone,et al.  Ultraviolet–visible reflectance studies of hydrogen adsorption and CO–H2 interaction at MgO and CaO surfaces , 1987 .

[21]  E. Garrone,et al.  Surface properties of alkaline earth oxides as studied by UV-visible diffuse reflectance spectroscopy , 1985 .

[22]  J. Lunsford,et al.  Oxidative dimerization of methane over a lithium-promoted magnesium oxide catalyst , 1985 .

[23]  P. Maitlis,et al.  Definitive example of cis chloropalladation. Structure of chloro(2,5-dithiahexane){1-(1,4-di-tert-butyl-4-chloro)butadienyl}palladium , 1975 .

[24]  M. Dewar,et al.  Ground states of .sigma.-bonded molecules. IX. MINDO [modified intermediate neglect of differential overlap]/2 method , 1970 .

[25]  Mikhail Khristoforovich Karapetʹi︠a︡nt︠s︡,et al.  Thermodynamic constants of inorganic and organic compounds , 1970 .

[26]  G. Herzberg.  Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules , 1939 .