Computational Identification and Experimental Demonstration of High-Performance Methane Sorbents

被引:24
作者
Nath, Karabi [1 ,2 ]
Ahmed, Alauddin [3 ,4 ,5 ]
Siegel, Donald J. [3 ,4 ,5 ,6 ,7 ]
Matzger, Adam J. [1 ,2 ]
机构
[1] Univ Michigan, Dept Chem, 930 North Univ Ave, Ann Arbor, MI 48109 USA
[2] Univ Michigan, Macromol Sci & Engn Program, 930 North Univ Ave, Ann Arbor, MI 48109 USA
[3] Univ Michigan, Mech Engn Dept, Ann Arbor, MI 48109 USA
[4] Univ Michigan, Appl Phys Program, Mat Sci & Engn, Ann Arbor, MI 48109 USA
[5] Univ Michigan, Energy Inst, Ann Arbor, MI 48109 USA
[6] Univ Texas Austin, Texas Mat Inst, Walker Dept Mech Engn, 204 E Dean Keeton St,ETC II 5-160, Austin, TX 78712 USA
[7] Univ Texas Austin, Oden Inst Computat Engn & Sci, 204 E Dean Keeton St,ETC II 5-160, Austin, TX 78712 USA
关键词
Computational Screening; Deliverable Capacity; Interatomic Potentials; Metal Organic Framework (MOF); Methane Storage; METAL-ORGANIC FRAMEWORKS; HIGH DELIVERABLE CAPACITY; NATURAL-GAS; MOLECULAR-DYNAMICS; FORCE-FIELD; STORAGE; POROSITY; DESIGN; LIMITS; MOFS;
D O I
10.1002/anie.202203575
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Remarkable methane uptake is demonstrated experimentally in three metal-organic frameworks (MOFs) identified by computational screening: UTSA-76, UMCM-152 and DUT-23-Cu. These MOFs outperform the benchmark sorbent, HKUST-1, both volumetrically and gravimetrically, under a pressure swing of 80 to 5 bar at 298 K. Although high uptake at elevated pressure is critical for achieving this performance, a low density of high-affinity sites (coordinatively unsaturated metal centers) also contributes to a more complete release of stored gas at low pressure. The identification of these MOFs facilitates the efficient storage of natural gas via adsorption and provides further evidence of the utility of computational screening in identifying overlooked sorbents.
引用
收藏
页数:6
相关论文
共 52 条
[1]   Exceptional hydrogen storage achieved by screening nearly half a million metal-organic frameworks [J].
Ahmed, Alauddin ;
Seth, Saona ;
Purewal, Justin ;
Wong-Foy, Antek G. ;
Veenstra, Mike ;
Matzger, Adam J. ;
Siegel, Donald J. .
NATURE COMMUNICATIONS, 2019, 10 (1)
[2]   MOF Crystal Chemistry Paving the Way to Gas Storage Needs: Aluminum-Based soc-MOF for CH4, O2, and CO2 Storage [J].
Alezi, Dalal ;
Belmabkhout, Youssef ;
Suyetin, Mikhail ;
Bhatt, Prashant M. ;
Weselinski, Lukasz J. ;
Solovyeva, Vera ;
Adil, Karim ;
Spanopoulos, Ioannis ;
Trikalitis, Pantelis N. ;
Emwas, Abdul-Hamid ;
Eddaoudi, Mohamed .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2015, 137 (41) :13308-13318
[3]  
[Anonymous], 2017, ANGEW CHEM, V129, P14810
[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]   Preparing a suitable material designed for methane storage: A comprehensive report [J].
Celzard, A ;
Fierro, V .
ENERGY & FUELS, 2005, 19 (02) :573-583
[7]   Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal-Organic Framework Database: CoRE MOF 2019 [J].
Chung, Yongchul G. ;
Haldoupis, Emmanuel ;
Bucior, Benjamin J. ;
Haranczyk, Maciej ;
Lee, Seulchan ;
Zhang, Hongda ;
Vogiatzis, Konstantinos D. ;
Milisavljevic, Marija ;
Ling, Sanliang ;
Camp, Jeffrey S. ;
Slater, Ben ;
Siepmann, J. Ilja ;
Sholl, David S. ;
Snurr, Randall Q. .
JOURNAL OF CHEMICAL AND ENGINEERING DATA, 2019, 64 (12) :5985-5998
[8]   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
[9]  
Cioce C.R., 2015, Computational Investigations of Potential Energy Function Development
[10]   A Polarizable and Transferable PHAST N2 Potential for Use in Materials Simulation [J].
Cioce, Christian R. ;
McLaughlin, Keith ;
Belof, Jonathan L. ;
Space, Brian .
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2013, 9 (12) :5550-5557