Heat of formation and bond energies of H3CO+ and H3COOH+ ions

1987 ◽  
Vol 79 (2) ◽  
pp. 215-220 ◽  
Author(s):  
E.E. Ferguson ◽  
J. Roncin ◽  
L. Bonazzola
Keyword(s):  
Heat Of Formation ◽  
Bond Energies

A Pair-Wise Interaction Model for Multi-Sublattice Phases

1982 ◽  
Vol 19 ◽  
Author(s):  
J.N. Pratt ◽  
I.P. Jones
Keyword(s):  
Free Energy ◽  
Thermodynamic Properties ◽  
Interaction Model ◽  
Heat Of Formation ◽  
Nearest Neighbour ◽  
Interaction Energies ◽  
Bond Energies ◽  
Interaction Models ◽  
Ordered Alloys

ABSTRACTThe use of simple nearest neighbour pair-wise interaction models for the description of the thermodynamic properties of ordered alloys is reviewed and extended to the treatment of phases containing several sublattices. Employing individual sublattice occupation parameters to define atomic distributions, enthalpies corresponding to these are described by the summation of pair-wise interaction energies over all the resulting first co-ordination shell neighbours. Invariant like and unlike bond energies are assumed, their respective values being estimated using heats of vaporisation of the elements and a heat of formation of the phase at a single composition. Combination of the enthalpies with corresponding configurational entropies yields an expression for the free energy of the phase which may be minimised with respect to variation of the sublattice occupation parameters. This leads to the prediction of the stable atomic distributions and the variation of these and the thermodynamic properties with composition. The application of the model to sigma phases and other multi-sublattice structures is discussed

Collision-Induced Dissociation Studies of Co(CO)x+, x = 1-5: Sequential Bond Energies and the Heat of Formation of Co(CO)4

1995 ◽  
Vol 117 (26) ◽  
pp. 6994-7002 ◽  
Author(s):  
Susanne Goebel ◽  
Chris L. Haynes ◽  
Farooq A. Khan ◽  
P. B. Armentrout
Keyword(s):  
Heat Of Formation ◽  
Collision Induced Dissociation ◽  
Bond Energies

scholarly journals Boron-Decorated Pillared Graphene as the Basic Element for Supercapacitors: An Ab Initio Study

2021 ◽  
Vol 11 (8) ◽  
pp. 3496
Author(s):  
Dmitry A. Kolosov ◽  
Olga E. Glukhova
Keyword(s):  
Density Functional ◽  
Dft Method ◽  
Heat Of Formation ◽  
Basic Element ◽  
Supercapacitor Electrode ◽  
Functional Theory ◽  
Icosahedral Clusters ◽  
New Material ◽  
Principle Density Functional Theory ◽  
Specific Quantum

In this work, using the first-principle density functional theory (DFT) method, we study the properties of a new material based on pillared graphene and the icosahedral clusters of boron B12 as a supercapacitor electrode material. The new composite material demonstrates a high specific quantum capacitance, specific charge density, and a negative value of heat of formation, which indicates its efficiency. It is shown that the density of electronic states increases during the addition of clusters, which predictably leads to an increase in the electrode conductivity. We predict that the use of a composite based on pillared graphene and boron will increase the efficiency of existing supercapacitors.

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