High-throughput computational screening of nanoporous adsorbents for CO2 capture from natural gas

被引:49
作者
Braun, Efrem [1 ]
Zurhelle, Alexander F. [1 ,2 ]
Thijssen, Wouter [1 ]
Schnell, Sondre K. [1 ,3 ]
Lin, Li-Chiang [1 ,4 ]
Kim, Jihan [5 ]
Thompson, Joshua A. [6 ]
Smit, Berend [1 ,7 ,8 ,9 ]
机构
[1] Univ Calif Berkeley, Dept Biomol & Chem Engn, Berkeley, CA 94720 USA
[2] Rhein Westfal TH Aachen, Dept Chem, Templergraben 55, D-52056 Aachen, Germany
[3] Norwegian Univ Sci & Technol, Dept Chem, N-7491 Trondheim, Norway
[4] Delft Univ Technol, Dept Proc & Energy, Leeghwaterstr 39, NL-2628 CB Delft, Netherlands
[5] Korea Adv Inst Sci & Technol, Dept Biomol & Chem Engn, 291 Daehak Ro, Daejeon 305338, South Korea
[6] Chevron USA Inc, 100 Chevron Way, Richmond, CA 94801 USA
[7] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA
[8] Lawrence Berkeley Natl Lab, Div Mat Sci, 1 Cyclotron Rd, Berkeley, CA 94720 USA
[9] Ecole Polytech Fed Lausanne, ISIC, Rue Ind 17, CH-1951 Sion, Switzerland
来源
MOLECULAR SYSTEMS DESIGN & ENGINEERING | 2016年 / 1卷 / 02期
关键词
STRUCTURE-PROPERTY RELATIONSHIPS; CARBON-DIOXIDE SEPARATION; SWING ADSORPTION; POROUS MATERIALS; METHANE; ZEOLITES; SIMULATIONS; N-2; CH4; PREDICTION;
D O I
10.1039/c6me00043f
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
With the growth of natural gas as an energy source, upgrading CO2-contaminated supplies has become increasingly important. Here we develop a single metric that captures how well an adsorbent performs the separation of CH4 and CO2, and we then use this metric to computationally screen tens of thousands of allsilica zeolites. We show that the most important predictors of separation performance are the CO2 heat of adsorption (Q(st,CO2)) and the CO2 saturation loading capacity. We find that a higher-performing material results when the absolute value of the CH4 heat of adsorption (Q(st,CH4)) is decreased independently of Q(st,CO2), but a correlation that exists between Q(st,CH4) and Q(st,CO2) in all-silica zeolites leads to incongruity between the objectives of optimizing Q(st,CO2) and minimizing Q(st,CH4), rendering Q(st,CH4) nonpredictive of separation performance. We also conduct a large-scale analysis of ideal adsorbed solution theory (IAST) by comparing results obtained using directly-generated mixture isotherms to those obtained using IAST; IAST appears adequate for the purposes of establishing performance trends and structure-property relationships in a high-throughput manner, but it must be tested for validity when analyzing individual adsorbents in detail since it can produce significant errors for materials in which there is site segregation of the adsorbate species.
引用
收藏
页码:175 / 188
页数:14
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