Acta Phys. -Chim. Sin. ›› 2015, Vol. 31 ›› Issue (1): 41-50.doi: 10.3866/PKU.WHXB201411132

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

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

XU Hong1, TONG Min-Man1, WU Dong1, XIAO Gang2, YANG Qing-Yuan1, LIU Da-Huan1, ZHONG Chong-Li1   

  1. 1. Laboratory of Advanced Nanostructure Materials, School of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029, P. R. China;
    2. Petro China Jilin Petrochemical Company, Jilin 132022, Jilin Province, P. R. China
  • Received:2014-08-05 Revised:2014-11-13 Published:2014-12-25
  • Contact: XIAO Gang, LIU Da-Huan E-mail:jh_xiaog@petrochina.com.cn;liudh@mail.buct.edu.cn
  • Supported by:

    The project was supported by the National Key Basic Research Programof China (973) (2013CB733503), National Natural Science Foundation of China (21136001, 21276008, 21276009, 21322603), and Doctoral Programof Higher Education of China (20110010130001).

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