In silico screening of carbon-capture materials.
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 CO(2) 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.
Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720-1462, USA.
Li-Chiang
LC
Lin
Adam H
AH
Berger
Richard L
RL
Martin
Jihan
J
Kim
Joseph A
JA
Swisher
Kuldeep
K
Jariwala
Chris H
CH
Rycroft
Abhoyjit S
AS
Bhown
Michael W
MW
Deem
Maciej
M
Haranczyk
Berend
B
Smit
D000327:Adsorption; D002245:Carbon Dioxide / Q000737:chemistry* / Q000302:isolation & purification*; D007093:Imidazoles / Q000737:chemistry; D048088:Informatics; D008958:Models, Molecular; D008968:Molecular Conformation; D011312:Pressure; D012822:Silicon Dioxide / Q000737:chemistry; D013696:Temperature; D017641:Zeolites / Q000737:chemistry
D007093:Imidazoles; D017641:Zeolites; D002245:Carbon Dioxide; D012822:Silicon Dioxide; C029899:imidazole