Author:
Ramasami Ponnadurai,Abdallah Hassan H.,Archibong Edet F.,Blowers Paul,Ford Thomas A.,Kakkar Rita,Shuai Zhigang,Schaefer Henry F.
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.
Subject
General Chemical Engineering,General Chemistry
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