Korean Chemical Engineering Research

The Korean Institute of Chemical Engineers (한국화학공학회)
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Discovery of Porous Materials for H2/CO2 Gas Separation and High-Throughput Computational Screening

수소/이산화탄소 가스분리용 다공성 물질 탐색 및 고속전산스크리닝 연구동향

  • Byung Chul, Yeo (Department of Energy Resources Engineering, Pukyong National University)
  • 여병철 (부경대학교 에너지자원공학과)
  • Received : 2022.06.30
  • Accepted : 2022.08.08
  • Published : 2023.02.01
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Abstract

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.

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.

Keywords

Acknowledgement

이 논문은 2020학년도 부경대학교 신임교수 학술연구지원사업(CD20201552)의 연구비 지원을 받아 수행된 연구이며, 이에 감사드립니다.

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