The optimal binding sites of CH4 and CO2 molecules on the metal-organic framework MOF-5: ONIOM calculations

Pianwanit, Atchara; Kritayakornupong, Chinapong; Vongachariya, Arthit; Selphusit, Nattaya; Ploymeerusmee, Tanawut; Remsungnen, Tawun; Nuntasri, Duangamol; Fritzsche, Siegfried; Hannongbua, Supot

doi:10.1016/j.chemphys.2008.02.039

Cited by 38 publications

(37 citation statements)

References 16 publications

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“…These studies suggest that the formation of a hydrogen bond is a driving force for stabilization of these complexes. More realistic system was explored with ONIOM(MP2/6-31G (d,p):HF/6-31G (d,p)) method by Pianwanit and co-workers [39]. They concluded that in MOF-5, both CO 2 and CH 4 occupy the perpendicular position to the ZnO 4 corner with the binding energies of 9.27 and 3.64 kcal/mol, respectively.…”

Section: Introductionmentioning

confidence: 99%

Binding energy of gas molecule with two pyrazine molecules as organic linker in metal–organic framework: its theoretical evaluation and understanding of determining factors

Deshmukh

Sakaki

2011

Theor Chem Acc

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We explored the interactions of gas molecules such as H 2 , CH 4 , C 2 H 4 , C 2 H 6 , CO 2 , and CS 2 sandwiched by two pyrazine (Pz) molecules which were employed as a model of organic linker in the Hofmann-type metal-organic framework (MOF). The MP2.5/aug-cc-pVTZ method was employed here, because this method presents almost the same binding energy as that calculated by the CCSD(T)/aug-cc-pVDZ with MP2.5-evaluated basis set extension effects to aug-cc-pVTZ basis set. The binding energy of the gas molecule increases in the order H 2 < CH 4 < CO 2 < C 2 H 4  C 2 H 6 < CS 2. The energy decomposition analysis of the interaction energy indicates that the electrostatic term presents the largest contribution to the interaction energy at the Hartree-Fock (HF) level. However, the dispersion interaction provides dominant contribution to the total binding energy at correlated level. We newly found a linear correlation between the z-component of polarizability of gas molecules and dispersion energy, where the z-axis was taken to be perpendicular to two Pz rings. These results are useful for understanding and predicting the binding energy of the gas molecule with the organic linkers of MOF.

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Section: Introductionmentioning

confidence: 99%

Binding energy of gas molecule with two pyrazine molecules as organic linker in metal–organic framework: its theoretical evaluation and understanding of determining factors

Deshmukh

Sakaki

2011

Theor Chem Acc

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“…The DMol3 module in Materials Studio was used to calculate the atomic charge. Because MIL-101 (Cr) has an ordered symmetry structure, the intercepted cluster was used as a model for calculating the charge (as shown in Figure 2), and the truncated part was calculated by the methyl saturation method [27][28][29]. The charges of the adsorbents and the adsorbates are shown in Table 4.…”

Section: Electric Chargementioning

confidence: 99%

Modified Dual-Site Langmuir Adsorption Equilibrium Models from A GCMC Molecular Simulation

Wang

Wei

2020

Applied Sciences

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In the modern industrial separation process, the pressure swing adsorption technology is widely used to separate and purify gases due to its low energy consumption, low cost, convenience, reliability, and environmental benignity. The basic elements of the design and application of the pressure swing adsorption process are adsorption isotherms at different temperatures for adsorbents. The dual-site Langmuir (DSL) adsorption equilibrium model is the mostly used model; however, this model is based on the assumption that the adsorption energy on the surface of an adsorbent is uniform and remains unchanged. Here, a grand canonical Monte Carlo (GCMC) molecular simulation was used to calculate the CO 2 adsorption equilibrium on MIL-101 (Cr) at 298 K. MIL-101 (Cr) was chosen, as it has more a general pore structure with three different pores. The calculation results showed that the adsorption energies with different adsorption pressures fitted a normal distribution and the relationship of the average adsorption energies, E with pressures had a linear form described as: E = aP + c. With this relationship, the parameter b = k·exp (E/RT) in the DSL model was modified to b = k·exp ((aP + c)/RT) , and the modified DSL model (M-DSL) was used to correlate the adsorption equilibrium data on CO 2 -MIL-101 (Cr), C 2 H 4 -HHPAC, CH 4 -BPL, and CO 2 -H-Mordenite, showing better correlations than those of the DSL model. We also extended the parameter q m in the M-DSL model with the equation q m = k 1 + k 2 T to adsorption equilibrium data for different temperatures. The obtained model (M-TDSL) was checked with the abovementioned adsorption equilibrium systems. The fitting results also indicated that the M-TDSL model could be used to improve the correlation of adsorption equilibrium data for different temperatures. The linear relationship between the average adsorption energy and adsorption pressure could be further tested in other adsorption equilibrium models to determine its universality.

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“…金属-有机框架(MOFs)材料由于其高比表面积及纳米孔道结构吸引了不少研究者的兴趣 [9] . MOFs是一类由有机配体和金属离子或金属簇自组装形成的多孔材料 [10,11] , 其特殊结构现已广泛应用于能源储存 [12] 、化学分离 [13] 、多相催化 [14] 和化学传感器 [15] [18,19] . 至今, 有不少关于MOFs直接作为模板应用于锂离子电池正极材料的报道, 如MIL-68 (Fe) [20] 、MIL-136(Ni) [21] [22] 、(Mn 0.5 Cu 0.5 )Fe-PBA [23] 、FeFe-(CN) 6 [24] 、Cu(2, 7-AQDC) [25] 、MIL-47 [26] 、MIL-101-(Fe) [27] 、Cd(ClO 4 ) 2 (DPNDI) 2 [28] 等(表1 .…”

Section: 金属-有机框架在锂离子电池正极材料中的应用unclassified

Application of metal-organic frameworks as cathode materials for lithium-ion batteries

Zhou¹,

Chen²,

Pan³

et al. 2020

Chin. Sci. Bull.

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The optimal binding sites of CH4 and CO2 molecules on the metal-organic framework MOF-5: ONIOM calculations

Cited by 38 publications

References 16 publications

Binding energy of gas molecule with two pyrazine molecules as organic linker in metal–organic framework: its theoretical evaluation and understanding of determining factors

Binding energy of gas molecule with two pyrazine molecules as organic linker in metal–organic framework: its theoretical evaluation and understanding of determining factors

Modified Dual-Site Langmuir Adsorption Equilibrium Models from A GCMC Molecular Simulation

Application of metal-organic frameworks as cathode materials for lithium-ion batteries

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