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<p>Methane (CH<sub>4</sub>) storage media play a crucial role in promoting sustainable development. However, current materials encounter challenges related to storage capacity and operational conditions. Therefore, it is essential to develop new and innovative materials for capturing and storing CH<sub>4</sub>. The versatility of metal-organic frameworks (MOFs) allows for significant opportunities in this area due to their ease of functionalization. This inclusive innovation study explores the adsorption properties of CH<sub>4</sub> in M<sub>2</sub>(m-dobdc) MOFs (M = Fe, Co, Ni, Cu; m-dobdc<sup>4−</sup>=4,6-dioxido-1,3-benzenedicarboxylate) through first-principles calculations. Strong orbital interactions between the M and surrounding oxygens result in notable charge depletion on the metal atoms, making them potential sites for CH<sub>4</sub> adsorption. The strength of CH<sub>4</sub> adsorption at each metal site is evaluated by analyzing the adsorption energy, charge transfer, charge density difference map, and partial density of states. The type of metal atom has a minimal influence on the CH<sub>4</sub> storage capacity of M<sub>2</sub>(m-dobdc) frameworks. The findings reveal that M<sub>2</sub>(m-dobdc) can hold up to 18 CH<sub>4</sub> molecules (per unit cell) with an average adsorption energy of about − 0.44&#xa0;eV. The M<sub>2</sub>(m-dobdc) frameworks can efficiently store and separate CH<sub>4</sub> molecules at moderate temperatures and pressures. Furthermore, M<sub>2</sub>(m-dobdc) frameworks demonstrate outstanding capability for separating CH<sub>4</sub> from CH<sub>4</sub>/CF<sub>4</sub>, CH<sub>4</sub>/N<sub>2</sub>, CH<sub>4</sub>/CO<sub>2,</sub> and CH<sub>4</sub>/H<sub>2</sub> binary mixtures. This study could pave the way for advancing functionalized MOFs that possess a significant capacity for CH<sub>4</sub> capture.</p>

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Efficient storage and separation of methane using the metal–organic frameworks M2(m-dobdc)(M = Fe, Co, Ni, and Cu): a first-principles study

  • 期刊论文

  • 发表日期：

    2026年2月18日

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  • Ali M. Hussein,
  • Narinderjit Singh Sawaran Singh,
  • Muktha Eti,
  • Tanmoy Prida,
  • S. Radhika,
  • Gaganjot Kaur,
  • Saodatkhon Ibragimova,
  • Akmal Abilkasimo,
  • Abdusalom Umarov,
  • Aseel Smerat,
  • Wissam Aziz Yousif

摘要

Methane (CH4) storage media play a crucial role in promoting sustainable development. However, current materials encounter challenges related to storage capacity and operational conditions. Therefore, it is essential to develop new and innovative materials for capturing and storing CH4. The versatility of metal-organic frameworks (MOFs) allows for significant opportunities in this area due to their ease of functionalization. This inclusive innovation study explores the adsorption properties of CH4 in M2(m-dobdc) MOFs (M = Fe, Co, Ni, Cu; m-dobdc4−=4,6-dioxido-1,3-benzenedicarboxylate) through first-principles calculations. Strong orbital interactions between the M and surrounding oxygens result in notable charge depletion on the metal atoms, making them potential sites for CH4 adsorption. The strength of CH4 adsorption at each metal site is evaluated by analyzing the adsorption energy, charge transfer, charge density difference map, and partial density of states. The type of metal atom has a minimal influence on the CH4 storage capacity of M2(m-dobdc) frameworks. The findings reveal that M2(m-dobdc) can hold up to 18 CH4 molecules (per unit cell) with an average adsorption energy of about − 0.44 eV. The M2(m-dobdc) frameworks can efficiently store and separate CH4 molecules at moderate temperatures and pressures. Furthermore, M2(m-dobdc) frameworks demonstrate outstanding capability for separating CH4 from CH4/CF4, CH4/N2, CH4/CO2, and CH4/H2 binary mixtures. This study could pave the way for advancing functionalized MOFs that possess a significant capacity for CH4 capture.