[논문]수소/이산화탄소 가스분리용 다공성 물질 탐색 및 고속전산스크리닝 연구동향

여병철

doi:10.9713/kcer.2023.61.1.1

수소/이산화탄소 가스분리용 다공성 물질 탐색 및 고속전산스크리닝 연구동향
Discovery of Porous Materials for H2/CO2 Gas Separation and High-Throughput Computational Screening 원문보기

Korean chemical engineering research = 화학공학, v.61 no.1, 2023년, pp.1 - 7

여병철 (부경대학교 에너지자원공학과)

초록
AI-Helper

가스 분리 기술은 혼합 가스로부터 신재생에너지 자원 및 환경 오염 물질과 관련된 수소(H₂) 및 이산화탄소(CO₂)와 같은 주요 가스를 효과적으로 추출할 수 있기 때문에 매우 유용하다. 에너지 소비를 줄이기 위한 가스 분리 기술로서 분리막 공정과 흡착 공정이 널리 사용되고 있는데, 두 공정 모두 분리막과 흡착제의 역할을 하는 다공성 물질이 필요하다. 특히 다공성 물질의 한 종류인 금속-유기물 골격체(Metal-organic frameworks, MOFs)는 가스 흡착 및 분리를 목적으로 발전되었다. 그런데 MOF 구조의 수가 지속적으로 증가하고 있지만 시행착오 실험을 통해 우수한 MOF 기반의 분리막과 흡착제를 발견하는데 효율적이지 않다. 따라서 수소와 이산화탄소를 분리할 수 있는 고성능 다공성 물질의 발견을 가속화하기 위해 고속전산스크리닝(High-throughput computational screening) 기술이 등장하였고 현재까지 활용되고 있다. 본 리뷰에서는 다공성 물질에 대한 중요한 연구와 수소와 이산화탄소의 가스 분리에 초점을 맞춘 고속 전산스크리닝 기술을 소개한다.

Abstract ▼ AI-Helper

Gas separation technology becomes more useful because key gases such as H2 and CO2 regarding renewable energy resources and environmental pollutant can be effectively extracted in mixed gases. For reducing energy consumption on gas separation, membrane and adsorption processes are widely used. In both processes, porous materials are needed as membrane and adsorbent. In particular, metal-organic frameworks (MOFs), one class of the porous materials, have been developed for the purpose of gas adsorption and separation. While the number of the MOF structures is increasing due to chemical and structural tunability, good MOF membranes and adsorbents have been rarely reported by trial-and-error experiments. To accelerate the discovery of high-performing porous materials that can separate H2 and CO2, a high-throughput computational screening technique was used as efficient skill. This review introduces crucial studies of porous materials and the high-throughput computational screening works focusing on gas separation of H2 and CO2.

주제어

표/그림 (6)

그림 Fig. 1. Comparison of relative energy consumption between gas separation techniques [10].
그림 Fig. 2. Number of MOFs reported in the Cambridge Structural Database (CSD) according to years. Retrieved from the CSD on 4th March 2020 [26].
그림 Fig. 3. High-throughput computational screening scheme for discovery of porous materials for gas separation of H₂ and CO₂.
그림 Fig. 4. Schematic diagrams of (a) pure MOF membranes and (b) mixed matrix membranes (MMM) [48].
그림 Fig. 5. Flow scheme of the classical pressure swing adsorption (PSA) system [54].
그림 Fig. 6. (a) Aggregated data on computational screening of MOFs for CO₂ capture and (b) schematic diagrams for high-throughput computational screening of MOF adsorbents and membranes for H₂ purification and CO₂ capture [44,53].

참고문헌 (60)

Chu, S., Cu, Y. and Liu, N., "The Path Towards Sustainable energy," Nat. Mater., 16, 16(2016).
Khan, M. A., Al-Shankiti, I., Ziania, A. and Idriss, H., "Demonstration of Green Hydrogen Production Using Solar Energy at 28% Efficiency and Evaluation of Its Economic Viability," Sustain. Energy Fuels., 5, 1085-1094(2021).
Tollefson, J., "Hydrogen Vehicles: Fuel of the Future?," Nature, 464, 1262-1264(2010).

상세보기
Chu, S., "Carbon Capture and Sequestration," Science, 325, 1599 (2009).

상세보기
Tao, Y., Xue, Q., Liu, Z., Shan, M., Ling, C., Wu, T. and Li, X., "Tunable Hydrogen Separation in Porous Graphene Membrane: First-Principle and Molecular Dynamic Simulation," ACS Appl. Mater. Interfaces, 6, 8048-8058(2014).

상세보기
Jaschik, J., Tanczyk, M., Warmuzinski, K. and Jaschik, M., "The Modeling of Multi-component Adsorption Equilibria in Hydrogen Recovery by Pressure Swing Adsorption," Chem. Process Eng., 30, 511-522(2009).
Sircar, S., Waldron, W. E., Rao, M. B. and Anand, M., "Hydrogen Production by Hybrid SMR-PSA-SSF Membrane System," Sep. Purif. Technol., 17, 11-20(1999).

상세보기
Park, J. H., Kim, J. N., Cho, S. H., Kim, J. D. and Yang, R. T., "Adsorber Dynamics and Optimal Design of Layered Beds for Multicomponent Gas Adsorption," Chem. Eng. Sci., 53, 3951-3963 (1998).

상세보기
Sholl, D. S. and Lively, R. P., "Seven Chemical Separations to Change the World," Nature, 532, 435-437(2016).
U.S. Department of Energy (DOE), "Materials for Separation Technologies: Energy and Emission Reduction Opportunities," (2005).
Sun, C., Wen, B. and Bai, B., "Application of Nanoporous Graphene Membranes in Natural Gas Processing: Molecular Simulations of CH 4 /CO 2 , CH 4 /H 2 S and CH 4 /N 2 Separation," Chem. Eng. Sci., 138, 616-621(2015).
Yang, R. T., Gas Separation by Adsorption Progress, Butterworth, Boston(1987).
Feng, X., Pan, C. Y., Ivory, J. and Ghosh, D., "Integrated Membrane/adsorption Process for Gas Separation," Chem. Eng. Sci., 53, 1689-1698(1998).

상세보기
Lin, J. Y. S., "Molecular Sieves for Gas Separation," Science, 353, 6295(2016).

상세보기
Sanders, D. F., Smith, Z. P., Guo, R., Robeson, L. M., McGrath, J. E., Paul, D. R. and Freeman, B. D., "Energy Efficient Polymeric Gas Separation Membranes for a Sustainable Future: a Review," Polymer, 54, 4729-4761(2013).

상세보기
Peters, T. and Caravella, A., "Pd-based Membranes: Overview and Perspectives," Membranes, 9, 1-5(2019).
Nomura, M., Ono, K., Gopalakrishnan, S., Sugawara, T. and Nakao, S. I., "Preparation of a Stable Silica Membrane by a Counter Diffusion Chemical Vapor Deposition Method," J. Membr. Sci., 251, 151-158(2005).

상세보기
Duval, J.-M., Kemperman, A. J. B., Folkers, B., Mulder, M. H. V., Desgrandchamps, G. and Smolders, C. A., "Preparation of Zeolite Filled Glassy Polymer Membranes," J. Appl. Polym. Sci., 54, 409-418(1994).

상세보기
Murray, L. J., Dinca, M. and Long, J. R., "Hydrogen Storage in Metal-organic Frameworks," Chem. Soc. Rev., 38, 1294-1314(2009).

상세보기
Dinca, M., Dailly, A., Liu, Y., Brown, C. M., Neumann, D. A. and Long, J. R., "Hydrogen Storage in a Microporous MetalOrganic Framework with Exposed Mn2+ Coordination Sites," J. Am. Chem. Soc., 128, 16876-16883(2006).

상세보기
Han, S. S. and Goddard, W. A. III., "Lithium-Doped MetalOrganic Frameworks for Reversible H 2 Storage at Ambient Temperature," J. Am. Chem. Soc., 129, 8422-8423(2007).

상세보기
Blomqvist, A., Araujo, C. M., Srepusharawoot, P. and Ahuja, R. L., "Li-decorated Metal-Organic Framework 5: A Route to Achieving a Suitable Hydrogen Storage Medium," Proc. Natl. Acad. Sci., 104, 20173-20176(2007).
Latroche, M., Surble, S., Serre, C., Mellot-Draznieks, C., Llewellyn, P. L., Lee, J. H., Chang, J. S., Sung, H. J. and Ferey, G., "Hydrogen Storage in the Giant-Pore Metal-Organic Frameworks MIL100 and MIL-101," Angew. Chem. Int. Ed., 45, 8227-8231(2006).
Mavrandonakis, A., Klontzas, E., Tylianakis, E. and Froudakis, G. E., "Enhancement of Hydrogen Adsorption in Metal-Organic Frameworks by the Incorporation of the Sulfonate Group and Li Cations. A Multiscale Computational Study," J. Am. Chem. Soc., 131, 13410-13414(2009).

상세보기
Mavrandonakis, A., Tylianakis, E., Stubos, A. K. and Froudakis, G. E., "Why Li Doping in MOFs Enhances H 2 Storage Capacity? A MultiScale Theoretical Study," J. Phys. Chem. C, 112, 7290-7294 (2008).

상세보기
Daglar, H. and Keskin, S., "Recent Advances, Opportunities, and Challenges in High-throughput Computational Screening of MOFs for Gas Separations," Coord. Chem. Rev., 422, 213470 (2020).

상세보기
An, J., Geib, S. J. and Rosi, N. L. "High and Selective CO 2 Uptake in a Cobalt Adeninate Metal-Organic Framework Exhibiting Pyrimidine- and Amino-Decorated Pores," J. Am. Chem. Soc., 132, 38-39(2010).

상세보기
Bae, Y. S. and Snurr, R. Q., "Development and Evaluation of Porous Materials for Carbon Dioxide Separation and Capture," Angew. Chem. Int. Ed., 50, 11586-11596(2011).
Wang, B., Cote, A. P., Furukawa, H., O'Keeffe, M. and Yaghi, O. M., "Colossal Cages in Zeolitic Imidazolate Frameworks as Selective Carbon Dioxide Reservoirs," Nature, 453, 207-211(2008).

상세보기
Thallapally, P. K., Tian, J., Kishan, M. R., Fernandez, C. A., Dalgarno, S. J., McGrail, P. B., Warren, J. E. and Atwood, J. L., "Flexible (breathing) Interpenetrated Metal-organic Frameworks for CO 2 Separation Applications," J. Am. Chem. Soc., 130, 16842-16843(2008).

상세보기
Beck, D. W., Zeolite Molecular Sieves, John Wiley & Sons, New York(1974).
Li, H., Eddaoudi, M., Groy, T. L. and Yaghi, O. M., "Establishing Microporosity in Open Metal-Organic Frameworks: Gas Sorption Isotherms for Zn(BDC) (BDC) 1,4-Benzenedicarboxylate)," J. Am. Chem. Soc., 120, 8571-8572(1998).

상세보기
Furukawa, H., Cordova, K. E., O'Keeffe, M. and Yaghi, O. M., "The Chemistry and Applications of Metal-organic Frameworks," Science, 341, 1230444-1230444(2013).

상세보기
Chen, B., Yang, Z., Zhu, Y. and Xia, Y., "Zeolitic Imidazolate Framework Materials: Recent Progress in Synthesis and Applications," J. Mater. Chem. A, 2, 16811-16831(2014).

상세보기
Li, J.-R., Sculley, J. and Zhou, H.-C., "Metal-Organic Frameworks for Separations," Chem. Rev., 112, 869-932(2012).
Dybtsev, D. N., Chun, H., Yoon, S. H., Kim, D. and Kim, K., "Microporous Manganese Formate: A Simple Metal-Organic Porous Material with High Framework Stability and Highly Selective Gas Sorption Properties," J. Am. Chem. Soc., 126, 32-33(2004).

상세보기
Yeo, B. C., Kim, D., Kim, H. and Han, S. S., "High-Throughput Screening to Investigate the Relationship between the Selectivity and Working Capacity of Porous Materials for Propylene/Propane Adsorptive Separation," J. Phys. Chem. C, 120, 24224-24230 (2016).

상세보기
Park, J., Lively, R. P. and Sholl, D. S., "Establishing Upper Bounds on CO 2 Swing Capacity in Sub-ambient Pressure Swing Adsorption via Molecular Simulation of Metal-organic Frameworks," J. Mater. Chem. A, 5, 12258-12265(2017).

상세보기
Chung, Y. G., Gomez-Gualdron, D. A., Li, P., Leperi, K. T., Deria, P., Zhang, H., Vermeulen, N. A., Stoddart, J. F., You, F. and Hupp, J. T., "In Silico Discovery of Metal-organic Frameworks for Precombustion CO 2 Capture Using a Genetic Algorithm," Sci. Adv., 2, 1600909(2016).

상세보기
Krishna, R. and van Baten, J. M., "In Silico Screening of Metal- organic Frameworks in Separation Applications," Phys. Chem. Chem. Phys., 13, 10593-10616(2011).

상세보기
Moghadam, P. Z., Li, A., Wiggin, S. B., Tao, A., Maloney, A. G. P., Wood, P. A., Ward, S. C. and Fairen-Jimenez, D., "Development of a Cambridge Structural Database Subset: A Collection of Metal-Organic Frameworks for Past, Present, and Future," Chem. Mater., 29, 2618-2625(2017).

상세보기
Allen, F. H., "The Cambridge Structural Database: a Quarter of a Million Crystal Structures and Rising," Acta Crystallogr., Sect. B: Struct. Sci., 58, 380-388(2002).
Koyuturk, B., Altintas, C., Kinik, F. P., Keskin, S. and Uzun, A. "Improving Gas Separation Performance of ZIF-8 by [BMIM][BF 4 ] Incorporation: Interactions and Their Consequences on Performance," J. Phys. Chem. C, 121, 10370-10381(2017).

상세보기
Altintas, C., Avci, G., Daglar, H., Gulcay, E., Erucar, I. and Keskin, S., "Computer Simulations of 4240 MOF Membranes for H 2 /CH 4 Separations: Insights into Structure-performance Relations," J. Mater. Chem. A, 6, 5836-5847(2018).
Avci, G., Velioglu, S. and Keskin, S., "High-Throughput Screening of MOF Adsorbents and Membranes for H 2 Purification and CO 2 Capture," ACS Appl. Mater. Interfaces, 10, 33693-33706 (2018).
Liszka, M., Malik, T. and Manfrida, G., "Energy and Exergy Analysis of Hydrogen-oriented Coal Gasification with CO 2 Capture," Energy, 45, 142-150(2012).
Martinez, I., Romano, M. C., Chiesa, P., Grasa, G. and Murillo, R., "Hydrogen Production Through Sorption Enhanced Steam Reforming of Natural Gas: Thermodynamic Plant Assessment," Int. J. Hydrogen Energy, 38, 15180-15199(2013).

상세보기
Dzuryk, S. and Rezaei, E., "Intensification of the Reverse Water Gas Shift Reaction by Water-Permeable Packed-Bed Membrane Reactors," Ind. Eng. Chem. Res., 59, 18907-18920(2020).

상세보기
Lim, D.-W., Ha, J., Oruganti, Y. and Moon, H. R., "Hydrogen Separation and Purification with MOF-based Materials," Mater. Chem. Front., 5, 4022-4041(2021).

상세보기
Freeman, B. D., "Basis of Permeability/Selectivity Tradeoff Relations in Polymeric Gas Separation Membranes," Macromolecules 32, 375-380(1999).

상세보기
Kang, Z., Xue, M., Fan, L., Huang, L., Guo, L., Wei, G., Chen, B. and Qiu, S., "Highly Selective Sieving of Small Gas Molecules by Using An Ultra-microporous Metal-organic Framework Membrane," Energy Environ. Sci., 7, 4053-4060(2014).

상세보기
Kang, Z., Wang, S., Fan, L., Zhang, M., Kang, W., Pang, J., Du, X., Guo, H., Wang, R. and Sun, D., "In Situ Generation of Intercalated Membranes for Efficient Gas Separation," Chem. Commun., 1, 1-8(2018).
Du, Z., Liu, C., Zhai, J., Guo, X., Xiong, Y., Su, W. and He, G., "A Review of Hydrogen Purification Technologies for Fuel Cell Vehicles," Catalysts 11, 393(2021).

상세보기
Banu, A.-M., Friedrich, D., Brandani, S. and Dueren, T., "A Multiscale Study of MOFs as Adsorbents in H 2 PSA Purification," Ind. Eng. Chem. Res., 52, 9946-9957(2013).

상세보기
Agueda, V. I., Delgado, J. A., Uguina, M. A., Brea, P., Spjelkavik, A. I., Blom, R., Grande, C., "Adsorption and Diffusion of H 2 , N 2 , CO, CH 4 and CO 2 in UTSA-16 Metal-organic Framework Extrudates," Chem. Eng. Sci., 124, 159-169(2015).
Brea, P., Delgado, J., Agueda, V. I., Gutierrez, P. and Uguina, M. A., "Multicomponent Adsorption of H 2 , CH 4 , CO and CO 2 in Zeolites NaX, CaX and MgX. Evaluation of Performance in PSA Cycles for Hydrogen Purification," Microporous Mesoporous Mater., 286, 187-198(2019).
Tong, M., Yang, Q. and Zhong, C., "Computational Screening of Covalent Organic Frameworks for CH 4 /H 2 , CO 2 /H 2 and CO 2 /CH 4 Separations," Microporous Mesoporous Mater., 210, 142-148(2015).
Willems, T. F., Rycroft, C. H., Kazi, M., Meza, J. C., and Haranczyk, M., "Algorithms and Tools for High-throughput Geometry-based Analysis of Crystalline Porous Materials," Microporous Mesoporous Mater., 149, 134-141(2012).
Bakhshandeha, A. and Levin, Y., "Widom Insertion Method in Simulations with Ewald Summation," J. Chem. Phys. 156, 134110 (2022).

상세보기
Li, S., Chung, Y. G. and Snurr, R. Q. "High-Throughput Screening of Metal-Organic Frameworks for CO 2 Capture in the Presence of Water," Langmuir 32, 10368-10376(2016).

상세보기

표제어: PCR

동의어: Packet Collision Rate

용어 설명 출처 목록 (6)

용어 설명: PCR은 세균 특이성이 있는 primer를 이용하여 적은 수의 세균이 있을지라도 쉽게 검출할 수 있는 유용한 방법이며, 이를 이용하여 구강 내 치면세균막이나 타액에서 직접 세균을 검출할 수 있게 되었다[8].

내보내기 구분	파일저장 인쇄 메일전송
구성항목	기본정보 상세정보 관리번호, 논문명, 저널/프로시딩명, 저자 , 발행년, 권, 호, 시작페이지, 끝페이지, 발행기관 관리번호, 논문명, 대등논문명, 저자 , 저널/프로시딩명, 발행기관, 발행년, 발행언어, 권, 호, 시작페이지, 끝페이지, ISBN, ISSN, 주제분야, 키워드, 초록(한글), 초록(영문), 저자(소속기관)
저장형식	Text(ASCII format) Excel format RefWorks Direct Export RIS format (for Reference Manager, ProCite, EndNote), Scholar's Aids, Mendeley
메일정보	받는사람 (필수) @ 보내는사람 (선택) @ 제목 내용 KISTI 검색결과 이메일 서비스
안내	총 건의 자료가 검색되었습니다. 다운받으실 자료의 인덱스를 입력하세요. (1-10,000) 검색결과의 순서대로 최대 10,000건 까지 다운로드가 가능합니다. 데이타가 많을 경우 속도가 느려질 수 있습니다.(최대 2~3분 소요) 다운로드 파일은 UTF-8 형태로 저장됩니다. 파일의 내용이 제대로 보이지 않을실 때는 웹브라우저 상단의 보기 -> 인코딩 -> 자동선택 여부를 확인하십시오. ~ Text(ASCII format) Excel format

연합인증