An experimental study on the potential energy diagram for hydrogen isotopes on copper surfaces

1998 ◽  
Vol 41 (1-4) ◽  
pp. 73-78 ◽  
Author(s):  
I. Takagi ◽  
H. Hashimoto ◽  
H. Fujita ◽  
K. Higashi
Keyword(s):  
Experimental Study ◽  
Potential Energy ◽  
Hydrogen Isotopes ◽  
Energy Diagram ◽  
Copper Surfaces ◽  
Potential Energy Diagram

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.

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.

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.

Direct NO decomposition over stepped transition-metal surfaces

2007 ◽  
Vol 79 (11) ◽  
pp. 1895-1903 ◽  
Author(s):  
Hanne Falsig ◽  
Thomas Bligaard ◽  
Claus H. Christensen ◽  
Jens K. Nørskov
Keyword(s):  
Transition Metal ◽  
Potential Energy ◽  
Metal Surfaces ◽  
Decomposition Reaction ◽  
No Decomposition ◽  
Full Potential ◽  
Activation Barriers ◽  
Energy Diagram ◽  
Transition Metal Surfaces ◽  
Potential Energy Diagram

We establish the full potential energy diagram for the direct NO decomposition reaction over stepped transition-metal surfaces by combining a database of adsorption energies on stepped metal surfaces with known Brønsted-Evans-Polanyi (BEP) relations for the activation barriers of dissociation of diatomic molecules over stepped transition- and noble-metal surfaces. The potential energy diagram directly points to why Pd and Pt are the best direct NO decomposition catalysts among the 3d, 4d, and 5d metals. We analyze the NO decomposition reaction in terms of a Sabatier-Gibbs-type analysis, and we demonstrate that this type of analysis yields results that to within a surprisingly small margin of error are directly proportional to the measured direct NO decomposition over Ru, Rh, Pt, Pd, Ag, and Au. We suggest that Pd, which is a better catalyst than Pt under the employed reaction conditions, is a better catalyst only because it binds O slightly weaker compared to N than the other metals in the study.

Potential energy diagram for hydrogen near vanadium surface

2004 ◽  
Vol 329-333 ◽  
pp. 434-437 ◽  
Author(s):  
I Takagi ◽  
T Sugihara ◽  
T Sasaki ◽  
K Moritani ◽  
H Moriyama
Keyword(s):  
Potential Energy ◽  
Energy Diagram ◽  
Potential Energy Diagram
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