金属-有机骨架材料用于去除天然气中H2S的计算研究

doi:10.3866/PKU.WHXB201411132

Abstract

Abstract:

Natural gas is a highly efficient energy source subject to growing demand. Natural gas contains H₂S, which can harmhuman health and cause equipment corrosion and environmental pollution. Effective H₂S adsorbents are necessary to overcome these problems. Grand canonical Monte Carlo (GCMS) simulations were performed to study the selectivity and working capacity (pressure swing adsorption (PSA) and vacuumpressure swing adsorption (VSA) processes) of H₂S in 33 kinds of stable metal-organic frameworks (MOFs), with the aim of separating H₂S from H₂S/CH₄ gas mixture. ZIF-80, Zn₂-bpydtc, CAU-1-(OH)₂, and CH₃O-MOFa were suitable materials for the VSAprocess. CAU-1-(OH)₂ and CH₃O-MOFa were suitable for the PSA process. The structures of materials exhibiting high selectivity and working capacity suggested that appropriate functionality and small pore sizes were important for high selectivity. MOFs with ―Cl, ―OH, and ―OCH₃ functionality exhibited the strongest adsorption. Materials exhibiting high selectivity, strong interaction with H₂S, and large numbers of adsorption sites may have high working capacities. High selectivity and high working capacity stable MOFs were screened and analyzed, to enhance the selectivity and working capacity toward H₂S. This provides a theoretical basis for separating H₂S fromnatural gas using MOFs.

Key words: Hydrogen sulfide, Metal-organic framework, Natural gas, Screen, Separation

MSC2000:

O641

Click here to download Supporting Info material in PDF type

XU Hong, TONG Min-Man, WU Dong, XIAO Gang, YANG Qing-Yuan, LIU Da-Huan, ZHONG Chong-Li. Computational Study of Metal-Organic Frameworks for Removing H₂S from Natural Gas[J].Acta Phys. -Chim. Sin., 2015, 31(1): 41-50.

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Computational Study of Metal-Organic Frameworks for Removing H₂S from Natural Gas

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Computational Study of Metal-Organic Frameworks for Removing H₂S from Natural Gas