Grand canonical Monte Carlo simulation of the adsorption and separation of carbon dioxide and methane using functionalized Mg-MOF-74

Zhang, Guanhua; Liang, Youshan; Cui, Guomin; Dou, Binlin; Lü, Wei; Yang, Qian; Yan, Xiaoyu

doi:10.1016/j.egyr.2023.01.121

Cited by 13 publications

(1 citation statement)

References 55 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Several materials used for methane adsorption in previous studies were Mg-MOF-74 [5], activated carbon [6], ZIF-8 [7], MIL-101 [8], MOF-199-alumina composite [9], silica [10], and zeolite [11]. Activated carbon in its application as an adsorbent for methane gas requires a large pressure of up to 10 bar.…”

Section: Introductionmentioning

confidence: 99%

In-situ growth of zeolite-A in the fiber surface for methane adsorption

Amalia Sholeha,

Urip Pambudi Sujarnoko,

Alyaa Shofaa Eryaputri

et al. 2023

E3S Web Conf.

View full text Add to dashboard Cite

Methane as an anthropogenic gas has an effect on the atmosphere and can be used as an alternative natural gas using adsorbent material. This research aims to determine the impact of activation conditions on the surface of fibers for zeolite-A crystal growth utilized for CH4 adsorption. Glass fiber and pineapple fiber have been treated with an alkali used in this research. The concentration of NaOH and fiber immersion time determine the activation conditions. The activation process altered the crystallinity of the surface-deposited zeolite-A. Characterization by XRD and SEM revealed that zeolite-A covered the surface of those fibers when the NaOH concentration was 4M and the immersion time was 24 h. Thermal analysis revealed that the composite of zeolite-A/fibers undergoes two weight loss processes prior to achieving stability. The methane adsorption gravimetric measurements for zeolite-A supported glass fiber (glass wool) and pineapple fiber with high crystallinities are 4.644% wt and 3.461% wt, respectively.

show abstract

Section: Introductionmentioning

confidence: 99%

In-situ growth of zeolite-A in the fiber surface for methane adsorption

Amalia Sholeha,

Urip Pambudi Sujarnoko,

Alyaa Shofaa Eryaputri

et al. 2023

E3S Web Conf.

View full text Add to dashboard Cite

show abstract

Simulation study on functional group‐modified Ni‐MOF‐74 for CH₄/N₂ adsorption separation

Zhang,

Hu,

Gao

et al. 2024

J Comput Chem

View full text Add to dashboard Cite

This study employs grand canonical Monte Carlo (GCMC) simulations to investigate the impact of functional group modifications (CH3, OH, NH2, and OLi) on the adsorption performance of CH4/N2 on Ni‐MOF‐74. The results revealed that functional group modifications significantly increased the adsorption capacity of Ni‐MOF‐74 for both CH4 and N2. The packed methyl groups in CH3‐Ni‐MOF‐74 create an environment conducive to CH4, leading to the highest CH4 adsorption capacity. The electrostatic potential distribution indicates that the strong electron‐donating effect introduced by the alkali metal Li results in the highest electrostatic potential gradient in Li‐O‐Ni‐MOF‐74, leading to the strongest adsorption of N2, this is unfavorable for CH4/N2 separation. At 1500 kPa the selectivity order of adsorbents for mixed gases was as follows: CH3‐Ni‐MOF‐74 > NH2‐Ni‐MOF‐74 > OH‐Ni‐MOF‐74 > Ni‐MOF‐74 > Li‐O‐Ni‐MOF‐74. This study highlights that CH3‐Ni‐MOF‐74 possesses optimal CH4 selectivity and adsorption performance. Given the current lack of research on functionalized MOF‐74 for the separation of CH4 and N2, the findings of this study will serve as a theoretical guide and provide references for the applications of CH4 adsorption and CH4/N2 separation.

show abstract

Metal‐Organic Frameworks (MOFs): Classification, Synthesis, Modification, and Biomedical Applications

Wang,

Yao,

et al. 2024

Small

View full text Add to dashboard Cite

Metal‐organic frameworks (MOFs) are a new variety of solid crystalline porous functional materials. As an extension of inorganic porous materials, it has made important progress in preparation and application. MOFs are widely used in various fields such as gas adsorption storage, drug delivery, sensing, and biological imaging due to their high specific surface area, porosity, adjustable pore size, abundant active sites, and functional modification by introducing groups. In this paper, the types of MOFs are classified, and the synthesis methods and functional modification mechanisms of MOFs materials are summarized. Finally, the application prospects and challenges of metal‐organic framework materials in the biomedical field are discussed, hoping to promote their application in multidisciplinary fields.

show abstract

Grand canonical Monte Carlo simulation of the adsorption and separation of carbon dioxide and methane using functionalized Mg-MOF-74

Cited by 13 publications

References 55 publications

In-situ growth of zeolite-A in the fiber surface for methane adsorption

In-situ growth of zeolite-A in the fiber surface for methane adsorption

Simulation study on functional group‐modified Ni‐MOF‐74 for CH₄/N₂ adsorption separation

Metal‐Organic Frameworks (MOFs): Classification, Synthesis, Modification, and Biomedical Applications

Contact Info

Product

Resources

About

Grand canonical Monte Carlo simulation of the adsorption and separation of carbon dioxide and methane using functionalized Mg-MOF-74

Cited by 13 publications

References 55 publications

In-situ growth of zeolite-A in the fiber surface for methane adsorption

In-situ growth of zeolite-A in the fiber surface for methane adsorption

Simulation study on functional group‐modified Ni‐MOF‐74 for CH4/N2 adsorption separation

Metal‐Organic Frameworks (MOFs): Classification, Synthesis, Modification, and Biomedical Applications

Contact Info

Product

Resources

About

Simulation study on functional group‐modified Ni‐MOF‐74 for CH₄/N₂ adsorption separation