본문 바로가기
KERD
논문KCI 등재

고체수소저장용 나노튜브 소재의 분자동역학 해석 기반 성능 평가

Evaluation of Hydrogen Storage Performance of Nanotube Materials Using Molecular Dynamics

박형범|박진우
한국복합재료학회 (The Korean Society For Composite Materials)|2024.02|Composites Research|제37권 제1호|pp. 32-39|DOI http://dx.doi.org/10.7234/composres.2024.37.1.032

1

조회

0

다운로드

0

인용

0

참고문헌

키워드

나노튜브Molecular dynamics simulations분자동역학Nanotubes고체수소저장Solid-state hydrogen storage
주제분류재료공학

초록

고체수소저장은 수소 기반 경제 발전과 에너지 저장 기술 혁신의 핵심 주제로 부각되고 있다. 이러한 저장 방식은 압축 및 액화수소 저장 등 기존 방식에 비해 안전성과 저장 및 운용 효율성 측면에서 우수한 특성을 보여주고 있다. 본 연구에서는 다양한 구조적 설계 요소 별로 나노튜브 표면에서의 고체수소저장 성능을 평가하고자 한다. 본 연구는 나노튜브의 저장 메커니즘을 밝히고자 분자 역학 시뮬레이션(MD)을 도입하여 수행되었다. 본 연구의 시뮬레이션에는 다양한 직경, 다중벽 구조(MWNT), 단일벽 구조(SWNT)의 탄소나노튜브(CNT) 및 붕소-질소 나노튜브(BNNT)가 도입되어 진행되었다. 방사형 밀도 함수(RDF)를 통해 다양한 조건에서 수소의 저장 및 효과적인 방출을 분석한 결과, 반경 감소와 이중벽 구조가 고체 수소 저장을 높이는 데 기여하는 것으로 나타났다. 또한, 붕소-질소 나노튜브의 수소 저장 용량은 탄소 나노튜브에 비해 낮게 측정되었지만, 유효 수소 저장 측면에서는 탄소 나노튜브를 훨씬 능가하는 것으로 나타났다.

Abstract

Solid-state hydrogen storage is gaining prominence as a crucial subject in advancing the hydrogen-based economy and innovating energy storage technology. This storage method shows superior characteristics in terms of safety, storage, and operational efficiency compared to existing methods such as compression and liquefied hydrogen storage. In this study, we aim to evaluate the solid hydrogen storage performance on the nanotube surface by various structural design factors. This is accomplished through molecular dynamics simulations (MD) with the aim of uncovering the underlying ism. The simulation incorporates diverse carbon nanotubes (CNTs) – encompassing various diameters, multi-walled structures (MWNT), single-walled structures (SWNT), and boron-nitrogen nanotubes (BNNT). Analyzing the storage and effective release of hydrogen under different conditions via the radial density function (RDF) revealed that a reduction in radius and the implementation of a double-wall configuration contribute to heightened solid hydrogen storage. While the hydrogen storage capacity of boron-nitrogen nanotubes falls short of that of carbon nanotubes, they notably surpass carbon nanotubes in terms of effective hydrogen storage capacity.

참고문헌 (44)

  1. Tiwari, A., "The Emerging Global Trends in Hydrogen Energy Research for Achieving the Net Zero Goals", Advanced Materials Letters, 12(10), pp.1~5 (2021)
  2. Ioannatos, G. E., "H2 Storage on Single-and Multi-walled Carbon Nanotubes", International Journal of Hydrogen Energy, 35(2), pp.622~628 (2010)
  3. Sherif, S., "Wind Energy and the Hydrogen Economy—Review of the Technology", Solar Energy, 78(5), pp.647~660 (2005)
  4. Jukic, A., "The Hydrogen Evolution Reaction on Pure and Polypyrrole-coated GdNi4Al Electrodes", Electrochimica Acta, 48(25-26), pp.3929~3937 (2003)
  5. Barghi, S. H., "Chemisorption, Physisorption and Hysteresis during Hydrogen Storage in Carbon Nanotubes", International Journal of Hydrogen Energy, 39(3), pp.1390~1397 (2014)
  6. Lyu, J., "Using Ball Milling for Modification of the Hydrogenation", dehydrogenation Process in Magnesium-based Hydrogen Storage Materials : An Overview, 2019, pp.9(7), 768~
  7. Jinzhe, L., "An Overview of Progress in Mg-based Hydrogen Storage Films", Chinese Physics B, 28(9), pp.098801~ (2019)
  8. Collins, D. J., "Hydrogen Storage in Metal–organic Frameworks", Journal of Materials Chemistry, 17(30), pp.3154~3160 (2007)
  9. Rowsell, J. L., "Strategies for Hydrogen Storage in Metal–organic Frameworks", Angewandte Chemie International Edition, 44(30), pp.4670~4679 (2005)
  10. Zhou, Y., "Adsorption of Hydrogen on Boron-doped Graphene: A First-principles Prediction", Journal of Applied Physics, 105(1) (2009)
  11. Ataca, C., "High-capacity Hydrogen Storage by Metallized Graphene", Applied Physics Letters, 93(4) (2008)
  12. Wang, Q., "Theoretical Study of Hydrogen Storage in Ca-coated Fullerenes", Journal of chemical theory and computation, 5(2), pp.374~379 (2009)
  13. Yoon, M., "Calcium as the Superior Coating Metal in Functionalization of Carbon Fullerenes for High-capacity Hydrogen Storage", Physical Review Letters, 100(20), pp.206806~ (2008)
  14. Chandrakumar, K., "Alkali-metal-induced Enhancement of Hydrogen Adsorption in C60 Fullerene : an ab Initio Study", Nano Letters, 8(1), pp.13~19 (2008)
  15. Langmi, H., "Hydrogen Storage in Ion-exchanged Zeolites", Journal of Alloys and Compounds, 404, pp.637~642 (2005)
  16. Weitkamp, J., "Zeolites as Media for Hydrogen Storage", Proceedings from the Ninth International Zeolite Conference, pp.11~19 (1993)
  17. Barrer, R., "Solution and Diffusion of Helium and Neon in Tridymite and Cristobalite", Transactions of the Faraday Society, 63, pp.2275~2290 (1967)
  18. Chao, S., "The Grand Canonical Monte Carlo Simulation of Hydrogen Physisorption on Single-walled Carbon Nanotubes at the Low and Normal Temperatures", Acta Physica Sinica, 62(3) (2013)
  19. Cheng, J., "GCMC Simulation of Hydrogen Physisorption on Carbon Nanotubes and Nanotube Arrays", Carbon, 42(10), pp.2019~2024 (2004)
  20. Najmi, L., "Review on Molecular Dynamics Simulations of Effects of Carbon Nanotubes(CNTs)on Electrical and Thermal Conductivities of CNT-Modified Polymeric Composites", Journal of Composites Science, 7(4), pp.165~ (2023)
  21. Gaikwad, P. S., "Molecular Dynamics Modeling of Interfacial Interactions between Flattened Carbon Nanotubes and Amorphous Carbon : Implications for Ultra-lightweight Composites", ACS Applied Nano Materials, 5(4), pp.5915~5924 (2022)
  22. Kumar, U., "Molecular Dynamics Simulation of Nylon", CNT Composites, 2018, pp.5(14), 27710~27717
  23. Ghosh, S., "Hydrogen Storage in Titanium-doped Single-walled Carbon Nanotubes with Stone-Wales Defects", Diamond and Related Materials, 77, pp.46~52 (2017)
  24. Ghosh, S., "Hydrogen Storage Capacity of Bundles of Single-walled Carbon Nanotubes with Defects", International Journal of Energy Research, 41(8), pp.1108~1117 (2017)
  25. Seenithurai, S., "Al-decorated Carbon Nanotube as the Molecular Hydrogen Storage Medium", International Journal of Hydrogen Energy, 39(23), pp.11990~11998 (2014)
  26. Kim, Y. J., "Cnt-reinforced Polymer Nanocomposite by Molecular Dynamics Simulations", Ph.D, pp.2014
  27. Wen, Y., "A Triplet Form of(5, 0)Carbon Nanotube with Higher Hydrogen Storage Capacity", The Journal of Physical Chemistry C, 115(18), pp.9227~9231 (2011)
  28. Tallury, S. S., "Molecular Dynamics Simulations of Polymers with Stiff Backbones Interacting with Single-walled Carbon Nanotubes", The Journal of Physical Chemistry B, 114(29), pp.9349~9355 (2010)
  29. Ferre-Vilaplana, A., "Ab Initio Computational Investigation of Physisorption of Molecular Hydrogen on Achiral Single-walled Carbon Nanotubes", The Journal of Chemical Physics, 122(21) (2005)
  30. Talukdar, K., "Molecular Dynamics Simulation of Elastic Properties and Fracture Behavior of Single Wall Carbon Nanotubes with Vacancy and Stone–Wales Defect", Advanced Composite Materials, 20(1), pp.29~38 (2011)
  31. Mishra, S., "Topological Defects Embedded large-sized Single-walled Carbon Nanotubes for Hydrogen Storage : A Molecular Dynamics Study", International Journal of Hydrogen Energy, 47(86), pp.36605~36621 (2022)
  32. Lyu, J., "An Overview of the Recent Progress in Modifications of Carbon Nanotubes for Hydrogen Adsorption", Nanomaterials, 10(2), pp.255~ (2020)
  33. Wang, Y. J., "Hydrogen Storage of Carbon Nanotubes : Theoretical Studies", Advanced Materials Research, 179, pp.722~727 (2011)
  34. Mananghaya, M. R., "Hydrogen Adsorption of Ti-decorated Boron Nitride Nanotube : A Density Functional Based Tight Binding Molecular Dynamics Study", Adsorption, 24, pp.683~690 (2018)
  35. Mananghaya, M., "Hydrogen Adsorption of Novel N-doped Carbon Nanotubes Functionalized with Scandium", International Journal of Hydrogen Energy, 40(30), pp.9352~9358 (2015)
  36. Choyal, V., "Effect of Atom Vacancies on Elastic and Electronic Properties of Transversely Isotropic Boron Nitride Nanotubes : A Comprehensive Computational Study", Computational Materials Science, 156, pp.332~345 (2019)
  37. Mananghaya, M., "Hydrogen Adsorption on Boron Nitride Nanotubes Functionalized with Transition Metals", International Journal of Hydrogen Energy, 41(31), pp.13531~13539 (2016)
  38. Rimola, A., "Physisorption vs. Chemisorption of Probe Molecules on Boron Nitride Nanomaterials : The Effect of Surface Curvature", Physical Chemistry Chemical Physics, 15(31), pp.13190~13198 (2013)
  39. Golberg, D., "Boron Nitride Nanotubes and Nanosheets", ACS Nano, 4(6), pp.2979~2993 (2010)
  40. Mpourmpakis, G., "Why Boron Nitride Nanotubes are Preferable to Carbon Nanotubes for Hydrogen Storage? : An ab Initio Theoretical Study", Catalysis Today, 120(3-4), pp.341~345 (2007)
  41. Mananghaya, M. R., "A Simulation of Hydrogen Adsorption", desorption in Metal-functionalized BN Nanotube, 2020, pp.240, 122159~
  42. Choi, H. K., "Prediction of Thermo-mechanical Behavior for CNT", epoxy Composites Using Molecular Dynamics Simulation, 2015, pp.28(5), 260~264
  43. Choi, S., "Molecular Dynamics and Micromechanics Study on Mechanical Behavior and Interfacial Properties of BNNT", Polymer Nanocomposites, 2017, pp.30(4), 247~253
  44. Wood, W. W., "Molecular Dynamics Ensemble, Equation of State, and Ergodicity", Physical Review E, 63(1), pp.011106~ (2000)

관련 논문AI추천

탄소나노튜브 복합재의 수소저장특성안중호, 장민규한국분말재료학회 · 한국분말재료학회지2008 · 제15권 제3호분자동역학을 이용한 액화수소 연료탱크의 수소취성화 파라메터 연구김현석, 조선호, 차송현한국전산구조공학회 · 한국전산구조공학회논문집2022 · 제35권 제6호분자동역학 전산모사와 미시역학 모델을 이용한 질화붕소 나노튜브/고분자 복합재의 역학적 물성 및 계면특성 예측양승화, 최서연한국복합재료학회 · Composites Research2017 · 제30권 제4호인실리코 해석을 통한 단일벽 질화붕소 나노튜브의 크기 변화에 따른 압전탄성 거동 예측연구양승화, 이재원한국복합재료학회 · Composites Research2024 · 제37권 제2호BNNT와 CNT의 강화효과에 대한 복합재 계면물성 관점의 고찰양승화한국복합재료학회 · Composites Research2024 · 제37권 제3호수소 저장 방식과 수소저장합금 카트리지 기반 휴대용 에너지 시스템 개발 연구김경욱, 김태성대한산업경영학회 · 산업융합연구2025 · 제23권 제1호

이 간행물의 다른 논문 (7건)

열경화성 액정 에폭시 수지의 열분해 활성화에너지조승현pp. 1-6제품 이송 시 결함 최소화를 위한 CFRP 이중 롤러의 Gap block 설계 전략김성은, 박영준, 안준걸, 양현익, 양승지pp. 7-14Type III 수소탱크 경화조건에 따른 잔류응력 비교신용철pp. 15-20충격파 완화 복합재의 설계이재준, 김혜진, 조승래, 박경민pp. 21-31삼차원 합성곱 신경망과 X선 단층 영상에서 추출한 형태학적 특징을 이용한 PEMFC용 가스확산층의 투과도 예측윤군진, 유한길pp. 40-45
원문 보기