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Assessment of theoretical methods for the study of hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation (IUPAC technical report)

Ramasami, Ponnadurai and Abdallah, Hassan Hadi and Archibong, Edet F. and Blowers, Paul and Ford, Thomas A. and Kakkar, Rita and Shuai, Zhigang and Schaefer, Henry F. (2013) Assessment of theoretical methods for the study of hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation (IUPAC technical report). Pure and Applied Chemistry, 85 (9). pp. 1901-1918. ISSN 0033-4545

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Official URL: http://dx.doi.org/10.1351/PAC-REP-10-02-38

Abstract

Global climate change is a major concern as it leads to an increase in the average temperature of the earth's atmosphere. The existence and persistence of some gaseous species in the atmosphere contribute to global warming. Experimental techniques are used to study the kinetics and degradation of global warming gases. However, quantum mechanical methods are also useful for the kinetic and radiative forcing study of global warming species and can precede experimental investigations. Research has also been targeted to develop more adapted procedures using ab initio and density functional theory (DFT) methods. This report provides a global perspective, in simplified manner, of the theoretical studies of the degradation of gas species in the atmosphere with an emphasis on the hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation. En route, the results obtained from these studies are analysed and compared with experimental data where available. Our analyses indicate that the theoretical predictions are in agreement with experimental findings but the predicted parameters are dependent on the method being used. Theoretical methods are used to predict the thermodynamic parameters of reactions, and, with relevance to this report, the global warming potential (GWP) index can also be calculated. This report can be useful for future investigations involving global warming gaseous species while providing suggestions on how computations can fill in data gaps when experimental data are unavailable.

Item Type:Article
Uncontrolled Keywords:ab initio methods, degradation, density functional theory, experimental methods global warming potential, global warming species, hydrogen abstraction, IUPAC physical and biophysical chemistry division, kinetics
Subjects:Q Science > Q Science (General)
Divisions:Science
ID Code:49360
Deposited By: Siti Nor Hashidah Zakaria
Deposited On:02 Dec 2015 10:08
Last Modified:30 Nov 2018 14:55

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