scholarly journals Group Additivity for Aqueous Phase Thermochemical Properties of Alcohols on Pt(111)

2017 ◽  
Vol 121 (39) ◽  
pp. 21510-21519 ◽  
Author(s):  
Geun Ho Gu ◽  
Benjamin Schweitzer ◽  
Carine Michel ◽  
Stephan N. Steinmann ◽  
Philippe Sautet ◽  
...  
Keyword(s):  
Aqueous Phase ◽  
Group Additivity ◽  
Thermochemical Properties

Group Additivity for Estimating Thermochemical Properties of Furanic Compounds on Pd(111)

2014 ◽  
Vol 53 (30) ◽  
pp. 11929-11938 ◽  
Author(s):  
Vassili Vorotnikov ◽  
Shengguang Wang ◽  
Dionisios G. Vlachos
Keyword(s):  
Group Additivity ◽  
Thermochemical Properties ◽  
Furanic Compounds

Evaluation of the Thermochemical Properties for Tropospheric Ozone Reactions

2010 ◽  
Vol 1 ◽  
pp. 39-45 ◽  
Author(s):  
G.O. Umosekhaimhe ◽  
S.A. Omhenke
Keyword(s):  
Gas Phase ◽  
Aqueous Phase ◽  
Tropospheric Ozone ◽  
Density Functional ◽  
Dft Method ◽  
Transformation Process ◽  
Equilibrium Analysis ◽  
Enthalpies Of Formation ◽  
Thermochemical Properties ◽  
Absolute Deviation

The thermochemical properties of varieties of species involved in the formation and consumption or destruction of tropospheric ozone during chemical reactions have been established. Ozone in the troposphere is produced during the day-time; hence it is a photochemically induced transformation process. This compound acts as precursor specie in many atmospheric transformations and constitutes a baseline component worth investigating. This study utilized electronic structure methods of computational model chemistries to evaluate for Gibbs free energies and enthalpies of formation and reactions of the various species. Ten prominent gas-phase and aqueous-phase reactions were analysed using five computational approaches consisting of four ab initio methods and one density functional theory (DFT) method. The computed energy values in comparison to those obtained through experimental approaches yielded an error of mean absolute deviation of 0.81%. The most relevant species that tend to enhance the production of ozone in the troposphere were O* and H2O2 for the gas-phase and aqueous-phase reactions respectively. Chemical equilibrium analysis indicated that the ozone formation and consumption reactions are more favourable in colder regions and at winter.

Sign in / Sign up

Export Citation Format

Share Document