Bulletin of the American Physical Society
APS March Meeting 2011
Volume 56, Number 1
Monday–Friday, March 21–25, 2011; Dallas, Texas
Abstract: S1.00252 : \textit{ab initio} Thermodynamic Approach to Identify Good Solid Sorbents for CO$_{2}$ Capture Applications
Author:
By combining thermodynamic database searching with first
principles density
functional theory and phonon lattice dynamics calculations, a
theoretical
screening methodology to identify most promising candidates for
CO$_{2}$
sorbents has been proposed (Duan {\&} Sorescu, PRB(2009),
JCP(2010)). For
given solids, first we can search their thermodynamic properties
from
thermodynamic databases and literatures. If their thermodynamic
properties
are unknown, we perform \textit{ab initio} thermodynamic approach
to calculate them out. These
properties are used for computing the thermodynamic reaction
equilibrium
properties of CO$_{2}$ absorption/desorption cycle based on the
chemical
potential and heat of reaction analysis. According to the pre-
and post-
combustion technologies and conditions in power-plants, based on our
calculated thermodynamic properties of reactions for each solid
capturing
CO$_{2}$ varying with temperatures and pressures, only those solid
materials, which result lower energy cost in the capture and
regeneration
process and could work at desired conditions of CO$_{2}$ pressure
and
temperature, will be selected as promised candidates of CO$_{2}$
sorbents
and further be considered for experimental validations.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2011.MAR.S1.252
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