Density-functional calculations of the conversion of methane to methanol on platinum-decorated sheets of graphene oxide

2015 ◽  
Vol 17 (39) ◽  
pp. 26191-26197 ◽  
Author(s):  
Shiuan-Yau Wu ◽  
Chien-Hao Lin ◽  
Jia-Jen Ho
Keyword(s):  
Graphene Oxide ◽  
Potential Energy ◽  
Density Functional Calculations ◽  
Methane Conversion ◽  
Density Functional ◽  
Energy Diagram ◽  
Conversion Of Methane ◽  
Potential Energy Diagram

The calculated optimum potential-energy diagram of methane conversion on (a) Pt2/GO, (b) Pt2O/GO, and (c) Pt2O2/GO sheets.

Correlation between bowl-inversion energy and bowl depth in substituted sumanenes

2014 ◽  
Vol 86 (5) ◽  
pp. 747-753 ◽  
Author(s):  
Binod Babu Shrestha ◽  
Sangita Karanjit ◽  
Shuhei Higashibayashi ◽  
Hidehiro Sakurai
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Two Dimensional ◽  
Functional Theory ◽  
Energy Diagram ◽  
Exchange Spectroscopy ◽  
Potential Energy Diagram ◽  
Double Well Potential

AbstractThe correlation between the bowl-inversion energy and the bowl depth for sumanenes monosubstituted with an iodo, formyl, or nitro group was investigated experimentally and by theoretical calculations. The bowl-inversion energies of the substituted sumanenes were determined experimentally by two-dimensional NMR exchange spectroscopy measurements. Various density functional theory methods were examined for the calculation of the structure and the bowl-inversion energy of sumanene, and it was found that PBE0, ωB97XD, and M06-2X gave better fits of the experimental value than did B3LYP. The experimental value was well reproduced at these levels of theory. The bowl structures and bowl-inversion energies of monosubstituted sumanenes were therefore calculated at the ωB97XD/6-311+G(d,p) level of theory. In both the experiments and the calculations, the correlation followed the equation ΔE = acos4 θ, where a is a coefficient, ΔE is the bowl-inversion energy, and cos θ is the normalized bowl depth, indicating that the bowl inversion follows a double-well potential energy diagram.

scholarly journals Photochemical Reductive trans-Elimination from trans-Diacidotetracyanoplatinate(IV) Complexes

1978 ◽  
Vol 33 (11) ◽  
pp. 1352-1356 ◽  
Author(s):  
A. Vogler ◽  
A. Kern ◽  
B. Fußeder ◽  
J. Hüttermann
Keyword(s):  
Aqueous Solution ◽  
Potential Energy ◽  
Hydrogen Abstraction ◽  
Quantum Yields ◽  
Complex Ions ◽  
Energy Diagram ◽  
High Quantum ◽  
Potential Energy Diagram ◽  
The Stability ◽  
Recombination Reactions

AbstractUpon CT excitation the complex ions trans-[Pt(CN)4N3X]2- and trans-[Pt(CN)4X2]2- (X = Cl and Br) undergo a reductive trans-elimination with formation of [Pt(CN)4]2- and two ligand radicals in the photoprimary step. The formation of a Pt(III) intermediate is not observed. Due to the stability of [Pt(CN)4]2-, recombination reactions regenerating the starting complex are efficient if the ligand radicals are not scavenged. For the azide complexes the high quantum yields for the production of [Pt(CN)4]2- are explained by the instability of azide radicals. For trans-[Pt(CN)4X2]2-, the recombination is efficient in aqueous solution, while in ethanol the halogen atoms are scavenged by hydrogen abstraction. The sequence of steps following CT excitation can be explained by a potential energy diagram.

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