[논문]팔리고스카이트 내 수소 및 이산화탄소 나노공간한정

김주혁; 권기덕

doi:10.22807/kjmp.2023.36.4.221

[국내논문] 팔리고스카이트 내 수소 및 이산화탄소 나노공간한정
Nanoconfinement of Hydrogen and Carbon Dioxide in Palygorskite 원문보기

광물과 암석 = Korean journal of mineralogy and petrology, v.36 no.4, 2023년, pp.221 - 232

김주혁 (강원대학교 자연과학대학 지질학과) , 권기덕 (강원대학교 자연과학대학 지질학과)

초록
AI-Helper

탄소중립을 위한 이산화탄소 저감 기술 및 대체 에너지에 대한 수요가 계속 증가하고 있다. 팔리고스카이트(palygorskite)는 리본 구조를 가지는 점토광물로 넓은 표면적의 나노크기의 공극을 가지고 있어, 지구온난화의 주범인 이산화탄소(CO₂)를 포집하고 친환경 대체 에너지인 수소(H₂)를 저장할 수 있는 물질로 제안된 바 있다. 이번 논문에서는 대정준 몬테 카를로(grand canonical Monte carlo) 시뮬레이션을 사용하여 팔리고스카이트 나노공극으로의 CO₂ 및 H₂ 분자의 흡착 등온선과 기작에 대한 기초연구의 예비 결과를 보고한다. 실온에서 기체의 분압 관련 변수인 화학 포텐셜(chemical potential)의 증가에 따라 나노공극에 흡착되는 CO₂ 및 H₂ 함량은 증가하였다. CO₂와 비교하여, H₂의 흡착은 더 높은 화학 포텐셜, 즉 높은 에너지가 필요하였다. 이론 계산으로 얻은 나노공극에서의 평균 제곱 변위(mean squared displacement)는 CO₂ 보다 H₂가 훨씬 높았으며 기존 실험 결과와 일치했다. CO₂는 나노공극에서 일렬로 배열된 반면, H₂는 매우 불규칙한 배열을 보였다. 이번 연구 방법은 CO₂ 및 H₂를 저장 가능한 지구물질 광물을 찾는 개발연구뿐만 아니라, 지중환경에서 유체와 광물의 반응을 근본적으로 이해하는 데 기여할 것으로 기대한다.

Abstract ▼ AI-Helper

Carbon neutrality requires carbon dioxide reduction technology and alternative green energy sources. Palygorskite is a clay mineral with a ribbon structure and possess a large surface area due to the nanoscale pore size. The clay mineral has been proposed as a potential material to capture carbon dioxide (CO2) and possibly to store eco-friendly hydrogen gas (H2). We report our preliminary results of grand canonical Monte Carlo (GCMC) simulations that investigated the adsorption isotherms and mechanisms of CO2 and H2 into palygorskite nanopores at room temperature. As the chemical potential of gas increased, the adsorbed amount of CO2 or H2 within the palygorskite nanopores increased. Compared to CO2, injection of H2 into palygorskite required higher energy. The mean squared displacement within palygorskite nanopores was much higher for H2 than for CO2, which is consistent with experiments. Our simulations found that CO2 molecules were arranged in a row in the nanopores, while H2 molecules showed highly disordered arrangement. This simulation method is promising for finding Earth materials suitable for CO2 capture and H2 storage and also expected to contribute to fundamental understanding of fluid-mineral interactions in the geological underground.

주제어

표/그림 (9)

그림 Fig. 1. Palygorskite crystal structure. Neighboring Si tetrahedra sheets are connected in reserved ways, forming nanopores which can potentially accommodate various gas molecules. Yellow = Si, Pink = Al, Green = Mg, Red = O.
표 Table 1. Bonding and non-bonding force field parameters used in the current simulations
그림 Fig. 2. (a) H₂O, (b) CO₂, and (c) H₂ adsorption isotherms on palygorskite simulated at room temperature. In (b), CO₂ was also injected in the absence of structural water (SW).
표 Table 2. MD-simulated lattice parameters of palygorskite
그림 Fig. 3. Simulated palygorskite structures with injection of (a) one and (b) four H₂O molecules per unit cell. Yellow = Si, Pink = Al, Green =Mg, Red = O, White = H, Yellow shade = structure water.
그림 Fig. 4. Simulated CO₂-injected palygorskites (a) with and (b) without structural H₂O molecules. Yellow = Si, Pink = Al, Green =Mg, Red = O, White = H, Black = C.
그림 Fig. 5. Simulated palygorskite with injection of one H₂ molecule per unit cell. Yellow = Si, Pink = Al, Green =Mg, Red = O, White = H, Black = C.
그림 Fig. 6. Calculated mean squared displacements (MSD) of gas molecules in palygorskite nanopores.
그림 Fig. 7. Arrangements of (a) CO₂ molecules without structure water, (b) CO₂ molecules with structure water, and (c) H₂ molecules in palygorskite. Red = O, White = H, Black = C.

참고문헌 (43)

Aceves, S.M., Petitpas, G., Espinosa-Loza, F., Matthews, M.J.？and Ledesma-Orozco, E., 2013, Safe, long range, inexpensive and rapidly refuelable hydrogen vehicles with cryogenic pressure vessels. International Journal of Hydrogen？Energy, 38, 2480-2489.

상세보기
Ahluwalia, R.K., Hua, T.Q., Peng, J.K., Lasher, S., McKenney,？K., Sinha, J. and Gardiner, M., 2010, Technical assessment？of cryo-compressed hydrogen storage tank systems for？automotive applications. International Journal of Hydrogen？Energy, 35, 4171-4184.

상세보기
Al-Mamoori, A., Krishnamurthy, A., Rownaghi, A.A. and Rezaei,？F., 2017, Carbon capture and utilization update. Energy？Technology, 5, 834-849.
Ball M. and Wietschel M., 2009, The hydrogen economy: opportunities and challenges. Cambridge University Press, 672p.
Berendsen, H.J.C., Grigera, J.R. and Straatsma, T.P., 1987, The？missing term in effective pair potentials. The Journal of？Physical Chemistry, 91, 6269-6271.
Berta, M., Dethlefsen, F., Ebert, M., Schafer, D. and Dahmke,？A., 2018, Geochemical effects of millimolar hydrogen concentrations in groundwater: An experimental study in the context of subsurface hydrogen storage. Environmental science？& technology, 52, 4937-4949.

상세보기
Blomen, E., Hendriks, C. and Neele, F., 2009, Capture technologies: improvements and promising developments. Energy？procedia, 1, 1505-1512.

상세보기
Cecilia, J.A., Vilarrasa-Garcia, E., Cavalcante Jr, C.L., Azevedo,？D.C.S., Franco, F. and Rodriguez-Castellon, E., 2018, Evaluation of two fibrous clay minerals (sepiolite and palygorskite)？for CO 2 capture. Journal of Environmental Chemical Engineering, 6, 4573-4587.

상세보기
Chen, S., Jia, B., Peng, Y., Luo, X., Huang, Y., Jin, B., Gao, H.,？Liang, Z., Hu, X. and Zhou, Y., 2021, CO 2 adsorption behavior？of 3-aminopropyltrimethoxysilane-functionalized attapulgite？with the grafting modification method. Industrial & Engineering Chemistry Research, 60, 17150-17161.

상세보기
Chiari, G., Giustetto, R. and Ricchiardi, G., 2003, Crystal structure？refinements of palygorskite and Maya Blue from molecular？modelling and powder synchrotron diffraction. European？Journal of Mineralogy, 15, 21-33.

상세보기
Cuellar-Franca, R.M. and Azapagic, A., 2015, Carbon capture,？storage and utilisation technologies: A critical analysis and？comparison of their life cycle environmental impacts. Journal？of CO 2 Utilization, 9, 82-102.

상세보기
Cygan, R.T., Liang, J.J. and Kalinichev, A.G., 2004, Molecular？models of hydroxide, oxyhydroxide, and clay phases and the？development of a general force field. Journal of Physical？Chemistry B, 108, 1255-1266.
Cygan, R.T., Romanov, V.N. and Myshakin E.M., 2012, Molecular Simulation of Carbon Dioxide Capture by Montmorillonite Using an Accurate and Flexible Force Field, Journal？of Physical Chemistry C, 116, 24, 13079-13091.

상세보기
Giustetto, R., Seenivasan, K., Pellerej, D., Ricchiardi, G. and Bordiga, S., 2012, Spectroscopic characterization and photo/thermal？resistance of a hybrid palygorskite/methyl red Mayan pigment.？Microporous and Mesoporous Materials, 155, 167-176.

상세보기
Gomez-Pozuelo, G., Sanz-Perez, E.S., Arencibia, A., Pizarro,？P., Sanz, R. and Serrano, D.P., 2019, CO 2 adsorption on？amine-functionalized clays. Microporous and Mesoporous？Materials, 282, 38-47.

상세보기
Halgren, T.A., 1992, The representation of van der Waals (vdW)？interactions in molecular mechanics force fields: potential？form, combination rules, and vdW parameters. Journal of？the American Chemical Society, 114, 7827-7843.
Han, Y., Liu, J., Huang, L., He, X. and Li, J., 2019, Predicting？the phase diagram of solid carbon dioxide at high pressure？from first principles. npj Quantum Materials, 4, 10.

상세보기
Hassanzadeh, A. and Sabzi, F., 2021, Prediction of CO 2 and？H 2 solubility, diffusion, and permeability in MFI zeolite by？molecular dynamics simulation. Structural Chemistry, 32,？1641-1650.
Hoegh-Guldberg, O. and Bruno, J.F., 2010, The impact of climate change on the world's marine ecosystems, Science, 328,？1523-1528.

상세보기
Iglauer, S., Abid, H., Al Yaseri, A. and Keshavarz, A., 2021,？Hydrogen adsorption on sub-bituminous coal: Implications？for hydrogen geo-storage. Geophysical Research Letters,？48, e2021GL092976.

상세보기
Kenarsari, S.D., Yang, D., Jiang, G., Zhang, S., Wang, J., Russell,？A.G., Wei, Q. and Fan, M., 2013, Review of recent advances in？carbon dioxide separation and capture. Rsc Advances, 3,？22739-22773.

상세보기
Leachman, J.W., Jacobsen, R.T., Penoncello, S.G. and Lemmon,？E.W., 2009, Fundamental equations of state for parahydrogen,？normal hydrogen, and orthohydrogen. Journal of Physical？and Chemical Reference Data, 38, 721-748.

상세보기
Leung, D.Y., Caramanna, G. and Maroto-Valer, M.M., 2014,？An overview of current status of carbon dioxide capture and？storage technologies. Renewable and Sustainable Energy？Reviews, 39, 426-443.

상세보기
Mackie, A.D., Tavitian, B., Boutin, A. and Fuchs, A.H., 1997,？Vapour-liquid phase equilibria predictions of methane-alkane？mixtures by Monte Carlo simulation. Molecular Simulation,？19, 1-15.

상세보기
Merai, L., Rajkumar, T., Janovak, L., Sapi, A., Szenti, I., Nagy,？L., Molnar, T., Biro, I., Sarosi, J., Kukovecz, A. and Konya,？Z., 2020, Sulfur nanoparticles transform montmorillonite into？an inorganic surfactant applicable in thermoplastics processing,？Polymer Testing, 85, 106419.

상세보기
Naims, H., 2016, Economics of carbon dioxide capture and？utilization-a supply and demand perspective. Environmental？Science and Pollution Research, 23, 22226-22241.

상세보기
Pan, J., Li, R., Zhai, L., Zhang, Z., Ma, J. and Liu, H., 2019, Influence of palygorskite addition on biosolids composting process？enhancement. Journal of Cleaner Production, 217, 371-379.
Parmesan, C., Morecroft, M.D. and Trisurat, Y., 2022, Climate？change 2022: Impacts, adaptation and vulnerability (Doctoral dissertation, GIEC).
Parry, M.L., 2007, Climate change 2007: impacts, adaptation and？vulnerability: Working Group II Contribution to the Fourth？Assessment Report of the IPCC, Cambridge University Press.
Picaud, S. and Jedlovszky, P., 2014, Adsorption of H 2 O 2 at the？surface of Ih ice, as seen from grand canonical Monte Carlo？simulations. Chemical Physics Letters, 600, 73-78.
Plimpton, S.J., 1995, Fast parallel algorithms for short-range？molecular dynamics. Journal of Computational Physics, 117,？1-19.

상세보기
Post, J.E. and Heaney, P.J., 2008, Synchrotron powder X-ray？diffraction study of the structure and dehydration behavior？of palygorskite. American Mineralogist, 93, 667-675.

상세보기
Rubin, E.S., Davison, J.E. and Herzog, H.J., 2015, The cost of？CO 2 capture and storage. International Journal of Greenhouse？Gas Control, 40, 378-400.

상세보기
Satyapal, S., Petrovic, J., Read, C., Thomas, G. and Ordaz, G.,？2007, The US Department of Energy's National Hydrogen？Storage Project: Progress towards meeting hydrogen-powered vehicle requirements. Catalysis today, 120, 246-256.

상세보기
Song, Y., 2013, New perspectives on potential hydrogen storage？materials using high pressure. Physical Chemistry Chemical？Physics, 15, 14524-14547.
Suarez, M. and Garcia-Romero, E., 2011, Advances in the crystal chemistry of sepiolite and palygorskite. In Developments？in clay science, Elsevier, 33-65.
Tanaka, H., Kanoh, H., El-Merraoui, M., Steele, W.A., Yudasaka, M., Iijima, S. and Kaneko, K., 2004, Quantum effects？on hydrogen adsorption in internal nanospaces of single-wall？carbon nanohorns. The Journal of Physical Chemistry B,？108, 17457-17465.
Verlet, L., 1967, Computer "experiments" on classical fluids.？I. Thermodynamical properties of Lennard-Jones molecules.？Physical review, 159, 98-103.

상세보기
Von Helmolt, R. and Eberle, U., 2007, Fuel cell vehicles: Status 2007. Journal of Power Sources, 165, 833-843.

상세보기
Wang, S., Hou, K. and Heinz, H., 2021, Accurate and compatible force fields for molecular oxygen, nitrogen, and hydrogen？to simulate gases, electrolytes, and heterogeneous interfaces.？Journal of Chemical Theory and Computation, 17, 5198-5213.

상세보기
Zhang, B., Kang, J. and Kang, T., 2018, Effect of water on methane adsorption on the kaolinite (001) surface based on molecular simulations. Applied Surface Science, 439, 792-800.

상세보기
Zhang, F., Zhao, P., Niu, M. and Maddy, J., 2016, The survey？of key technologies in hydrogen energy storage. International？Journal of Hydrogen Energy, 41, 14535-14552.

상세보기
Zuttel, A., 2003, Materials for hydrogen storage. Materials？Today, 6, 24-33.

상세보기

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