In silico screening of carbon-capture materials
Journal
Nature Materials
Journal Volume
11
Journal Issue
7
Pages
633-641
Date Issued
2012
Author(s)
Lin L.-C.
Berger A.H.
Martin R.L.
Kim J.
Swisher J.A.
Jariwala K.
Rycroft C.H.
Bhown A.S.
Deem M.W.
Haranczyk M.
Smit B.
Abstract
One of the main bottlenecks to deploying large-scale carbon dioxide capture and storage (CCS) in power plants is the energy required to separate the CO2 from flue gas. For example, near-term CCS technology applied to coal-fired power plants is projected to reduce the net output of the plant by some 30% and to increase the cost of electricity by 60-80%. Developing capture materials and processes that reduce the parasitic energy imposed by CCS is therefore an important area of research. We have developed a computational approach to rank adsorbents for their performance in CCS. Using this analysis, we have screened hundreds of thousands of zeolite and zeolitic imidazolate framework structures and identified many different structures that have the potential to reduce the parasitic energy of CCS by 30-40% compared with near-term technologies. ? 2012 Macmillan Publishers Limited. All rights reserved.
Subjects
Carbon dioxide
Coal
Fossil fuel power plants
Gas plants
Carbon dioxide capture and storage
Coal-fired power plant
Computational approach
Cost of electricity
Different structure
In-silico screening
Materials and process
Zeolitic imidazolate frameworks
Carbon capture
carbon dioxide
imidazole
imidazole derivative
silicon dioxide
zeolite
adsorption
article
chemical structure
chemistry
conformation
information science
isolation and purification
pressure
temperature
Adsorption
Carbon Dioxide
Imidazoles
Informatics
Models, Molecular
Molecular Conformation
Pressure
Silicon Dioxide
Temperature
Zeolites
SDGs
Type
journal article