In silico discovery of metal-organic frameworks for precombustion CO2 capture using a genetic algorithm

被引:244
作者
Chung, Yongchul G. [1 ,5 ]
Gomez-Gualdron, Diego A. [1 ,2 ]
Li, Peng [3 ]
Leperi, Karson T. [1 ]
Deria, Pravas [3 ,6 ]
Zhang, Hongda [1 ]
Vermeulen, Nicolaas A. [3 ]
Stoddart, J. Fraser [3 ]
You, Fengqi [1 ]
Hupp, Joseph T. [3 ]
Farha, Omar K. [3 ,4 ]
Snurr, Randall Q. [1 ]
机构
[1] Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA
[2] Colorado Sch Mines, Dept Chem & Biol Engn, Golden, CO 80401 USA
[3] Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA
[4] King Abdulaziz Univ, Dept Chem, Fac Sci, Jeddah 22254, Saudi Arabia
[5] Pusan Natl Univ, Sch Chem & Biomol Engn, Busan, South Korea
[6] Southern Illinois Univ, Dept Chem & Biochem, Carbondale, IL 62901 USA
来源
SCIENCE ADVANCES | 2016年 / 2卷 / 10期
关键词
CARBON-DIOXIDE SEPARATION; HIGH DELIVERABLE CAPACITY; MOLECULAR-ORBITAL METHODS; HYDROGEN ADSORPTION; POROUS MATERIALS; METHANE STORAGE; MOFS; PURIFICATION; DENSITY; LIMITS;
D O I
10.1126/sciadv.1600909
中图分类号
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号
07 ; 0710 ; 09 ;
摘要
Discovery of new adsorbent materials with a high CO2 working capacity could help reduce CO2 emissions from newly commissioned power plants using precombustion carbon capture. High-throughput computational screening efforts can accelerate the discovery of new adsorbents but sometimes require significant computational resources to explore the large space of possible materials. We report the in silico discovery of high-performing adsorbents for precombustion CO2 capture by applying a genetic algorithm to efficiently search a large database of metal-organic frameworks (MOFs) for top candidates. High-performing MOFs identified from the in silico search were synthesized and activated and show a high CO2 working capacity and a high CO2/H-2 selectivity. One of the synthesized MOFs shows a higher CO2 working capacity than any MOF reported in the literature under the operating conditions investigated here.
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页数:9
相关论文
共 65 条
[1]  
[Anonymous], CARB CAPT TECHN PROG
[2]   Development and Evaluation of Porous Materials for Carbon Dioxide Separation and Capture [J].
Bae, Youn-Sang ;
Snurr, Randall Q. .
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2011, 50 (49) :11586-11596
[3]   Discovery of optimal zeolites for challenging separations and chemical transformations using predictive materials modeling [J].
Bai, Peng ;
Jeon, Mi Young ;
Ren, Limin ;
Knight, Chris ;
Deem, Michael W. ;
Tsapatsis, Michael ;
Siepmann, J. Ilja .
NATURE COMMUNICATIONS, 2015, 6
[4]   In silico prediction of MOFs with high deliverable capacity or internal surface area [J].
Bao, Yi ;
Martin, Richard L. ;
Haranczyk, Maciej ;
Deem, Michael W. .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2015, 17 (18) :11962-11973
[5]   In Silico Discovery of High Deliverable Capacity Metal Organic Frameworks [J].
Bao, Yi ;
Martin, Richard L. ;
Simon, Cory M. ;
Haranczyk, Maciej ;
Smit, Berend ;
Deem, Michael W. .
JOURNAL OF PHYSICAL CHEMISTRY C, 2015, 119 (01) :186-195
[6]   A NEW MIXING OF HARTREE-FOCK AND LOCAL DENSITY-FUNCTIONAL THEORIES [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (02) :1372-1377
[7]   Thermochemistry of Paddle Wheel MOFs: Cu-HKUST-1 and Zn-HKUST-1 [J].
Bhunia, Manas K. ;
Hughes, James T. ;
Fettinger, James C. ;
Navrotsky, Alexandra .
LANGMUIR, 2013, 29 (25) :8140-8145
[8]   DETERMINING ATOM-CENTERED MONOPOLES FROM MOLECULAR ELECTROSTATIC POTENTIALS - THE NEED FOR HIGH SAMPLING DENSITY IN FORMAMIDE CONFORMATIONAL-ANALYSIS [J].
BRENEMAN, CM ;
WIBERG, KB .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1990, 11 (03) :361-373
[9]   Computation-Ready, Experimental Metal-Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals [J].
Chung, Yongchul G. ;
Camp, Jeffrey ;
Haranczyk, Maciej ;
Sikora, Benjamin J. ;
Bury, Wojciech ;
Krungleviciute, Vaiva ;
Yildirim, Taner ;
Farha, Omar K. ;
Sholl, David S. ;
Snurr, Randall Q. .
CHEMISTRY OF MATERIALS, 2014, 26 (21) :6185-6192
[10]   High-Throughput Screening of Porous Crystalline Materials for Hydrogen Storage Capacity near Room Temperature [J].
Colon, Yamil J. ;
Fairen-Jimenez, David ;
Wilmer, Christopher E. ;
Snurr, Randall Q. .
JOURNAL OF PHYSICAL CHEMISTRY C, 2014, 118 (10) :5383-5389