My
doctoral
research
studies
focus
on
improving
CO2
capture
process
by
adopting
Chemical
Looping
Combustion
(CLC). The
process
of
CLC
avoids
direct
contact
between
the
fuel
and
the
air.
This
process
is
based
on
the
transfer
of
oxygen
from
air
to
fuel
by
means
of
a
metal
based
oxygen
carrier
with
inherent
sequestration
of
CO2, which
is one
of
the
largest
contributors
to
the
greenhouse
gas
effect.
The
key
challenge
in
CLC
system
is
related
to
the
performance
of
the
oxygen-carrier
material.
The
aim
in
my
research
consist
in
elucidating
the
reaction
mechanisms
of
CLC
at
multiple
scales
that
will
provide
new
fundamental
insight
on
ways
that
can
enhance
the
oxygen
transport
capacity,
improve
the
reaction
activity
and
prolong
the
lifetime
of
oxygen
carriers.
Density
Functional
Theory
(DFT)
combined
with
kinetic
Monte
Carlo
(kMC)
method
will
be
mostly
used
in
my
research
to
perform
the
first-principles
studies
and
multi-scale
simulations.
Thesis:
Multi-scale
Modelling
of
Oxygen
Carriers
in
Chemical
Looping
Combustion
Process
