Korean Journal of Mineralogy and Petrology (광물과 암석)

The Petrological Society of Korea & The Mineralogical Society of Korea (한국암석학회 & 한국광물학회)
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Nanoconfinement of Hydrogen and Carbon Dioxide in Palygorskite

팔리고스카이트 내 수소 및 이산화탄소 나노공간한정

  • Juhyeok Kim (Department of Geology, Kangwon National University) ;
  • Kideok D. Kwon (Department of Geology, Kangwon National University)
  • 김주혁 (강원대학교 자연과학대학 지질학과) ;
  • 권기덕 (강원대학교 자연과학대학 지질학과)
  • Received : 2023.10.11
  • Accepted : 2023.11.14
  • Published : 2023.12.30
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Abstract

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.

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.

Keywords

Acknowledgement

이 논문은 2023년도 정부(교육부) 재원의 한국연구재단 기초연구사업(No.2019R1A6A1A03033167) 지원을 받아 수행되었다. 시뮬레이션을 도와준 김민정과 이현웅에게 감사드린다. 원고의 질적 향상을 위한 의견을 주신 익명의 심사자께도 감사드린다.

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