Improved design of metal-organic frameworks for efficient hydrogen storage at ambient temperature: A multiscale theoretical investigation

Волкова, Е.И.; Vakhrushev, A. V.; Suyetin, Mikhail

doi:10.1016/j.ijhydene.2014.03.167

Cited by 24 publications

(8 citation statements)

References 20 publications

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“…Li, Na, Mg, and Ca doping approaches were also investigated. [29][30][31][32][33][34][35][36][37][38][39][40][41][42][43][44][45][46] Among the metal doping methods, Li doping is the most promising method due to the low atomic weight of Li and its high affinity towards gas molecules via the induced dipole interactions. [47][48][49][50][51][52] In 2004, Yaghi and coworkers presented the concept of impregnation in MOFs to enhance MOFs' gas storage performances.…”

Section: Introductionmentioning

confidence: 99%

“…Several approaches, such as the introduction of open metal sites and the functionalization of linkers, have been pursued to increase their affinity with H 2 and CH 4 , their surface area, and their pore volume. Li, Na, Mg, and Ca doping approaches were also investigated . Among the metal doping methods, Li doping is the most promising method due to the low atomic weight of Li and its high affinity towards gas molecules via the induced dipole interactions …”

Section: Introductionmentioning

confidence: 99%

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Porous MOF‐205 with multiple modifications for efficiently storing hydrogen and methane as well as separating carbon dioxide from hydrogen and methane

Meng

Liu

et al. 2019

Int J Energy Res

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Summary In this work, quantum mechanical calculations and grand canonical Monte Carlo simulations were performed to study H2 and CH4 uptakes as well as CO2 separation from CH4 or H2 in MOF‐205 with different modification approaches. Upon C48B12 impregnation and Li decoration, B‐doped MOF‐205 shows remarkably improved gas adsorption and separation performances. Under ambient condition, both H2 and CH4 storage capacities in the modified materials meet the targets set by the US Department of Energy. Moreover, Li doping greatly increases the separation selectivity of CO2 in CO2/CH4 and CO2/H2 mixtures. This multiple modifications strategy opens the door to the production of porous nanomaterials with higher gaseous adsorption and separation capabilities.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Porous MOF‐205 with multiple modifications for efficiently storing hydrogen and methane as well as separating carbon dioxide from hydrogen and methane

Meng

Liu

et al. 2019

Int J Energy Res

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“…The use of MOFs as adsorbents for the storage of small gases has been studied by many researchers, but theoretical investigations into gas adsorption on metal‐cation‐doped MOFs are rare. To the best of our knowledge, multiscale studies that demonstrate enhanced gas uptake on lithium‐doped nanostructures are few and those on MOFs, in particular, are rare . The mixed‐ligand MOF Zn 2 (NDC) 2 (diPyNI) (NDC=2,6‐naphthalenedicarboxylate; diPyNI= N , N ′‐di‐(4‐pyridyl)‐1,4,5,8‐naphthalenetetracarboxydiimide) was first synthesized by Ma et al .…”

Section: Introductionmentioning

confidence: 99%

“…To the besto fo ur knowledge,m ultiscale studies that demonstrate enhanced gas uptake on lithium-doped nanostructures are few andt hose on MOFs, in particular,a re rare. [40,41] The mixed-ligand MOF Zn 2 (NDC) 2 (diPyNI) (NDC = 2,6naphthalenedicarboxylate;d iPyNI = N,N'-di-(4-pyridyl)-1,4,5,8naphthalenetetracarboxydiimide) was first synthesized by Ma et al [42] The perfectc rystal structure of Zn 2 (NDC) 2 (diPyNI) pos-sessesaBET surface area of 1761 m 2 g À1 ,amicropore volume 0.68 cm 3 g À1 ,a nd pore size distributions of 4.9-5.8 . [43] Bae et al synthesized Li + -dopedZ n 2 (NDC) 2 (diPyNI) by chemicalr eductiona nd cation exchange of the MOF and showed that doping significantly improved the CO 2 /CH 4 selectivity.…”

Section: Introductionmentioning

confidence: 99%

Multiscale Computational Study on the Adsorption and Separation of CO₂/CH₄ and CO₂/H₂ on Li⁺‐Doped Mixed‐Ligand Metal–Organic Framework Zn₂(NDC)₂(diPyNI)

Sokhanvaran

Yeganegi

2016

ChemPhysChem

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The quantum mechanics (QM) method and grand canonical Monte Carlo (GCMC) simulations are used to study the effect of lithium cation doping on the adsorption and separation of CO , CH , and H on a twofold interwoven metal-organic framework (MOF), Zn (NDC) (diPyNI) (NDC=2,6-naphthalenedicarboxylate; diPyNI=N,N'-di-(4-pyridyl)-1,4,5,8-naphthalenetetracarboxydiimide). Second-order Moller-Plesset (MP2) calculations on the (Li -diPyNI) cluster model show that the energetically most favorable lithium binding site is above the pyridine ring side at a distance of 1.817 Å from the oxygen atom. The results reveal that the adsorption capacity of Zn (NDC) (diPyNI) for carbon dioxide is higher than those of hydrogen and methane at room temperature. Furthermore, GCMC simulations on the structures obtained from QM calculations predict that the Li -doped MOF has higher adsorption capacities than the nondoped MOF, especially at low pressures. In addition, the probability density distribution plots reveal that CO , CH , and H molecules accumulate close to the Li cation site. The selectivity results indicate that CO /H selectivity values in Zn (NDC) (diPyNI) are higher than those of CO /CH . The selectivity of CO over CH on Li -doped Zn (NDC) (diPyNI) is improved relative to the nondoped MOF.

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“…Grand canonical Monte Carlo (GCMC) simulations have been used to predict, with some accuracy, the hydrogen storage capacity of various MOFs at pressures of up to 100 bar [34], and it has been shown that molecular simulation could be a suitable method for high-throughput computational screening of MOFs [35][36][37][38]. The combination of quantum chemical calculations and molecular simulations offers the most complete information about hydrogen adsorption in a MOF material, giving the best chance of predicting hydrogen adsorption and storage properties of these materials [39][40][41][42][43].…”

Section: Introductionmentioning

confidence: 99%

Hydrogen storage in a layered flexible [Ni2(btc)(en)2]n coordination polymer

Blagojević

Lukic

Begović

et al. 2016

International Journal of Hydrogen Energy

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Ni 2 (btc)(en) 2 ] n coordination polymer exhibits a layered two-dimensional structure with weak interaction between the layers. Correlation of experimental measurements and DFT calculations and molecular simulations demonstrated that its structural features, primarily the inherent flexibility of the layered polymeric structure, lead to improved hydrogen storage performance at room temperature, due to significant enhancement in isosteric heats of hydrogen adsorption. Volumetric measurements of hydrogen adsorption at room temperature show up to 0.3 wt.% hydrogen absorbed at 303K and 2.63 bar of hydrogen pressure, with isosteric heats of adsorption of about 12.5 kJ mol −1 . Predicted performance at room temperature is 1.8 wt.% at 48 bar and 3.5 wt.% at 100 bar, better than both MOF-5 and NU-100, with calculated values of isosteric heats for adsorption of hydrogen are in 8-13 kJ mol −1 range at both 77K and 303K. Grand canonical Monte Carlo calculations show that this material, at 77K, exhibits gravimetric hydrogen densities of more than 10 wt.% (up to 8.3 wt.% excess) with the corresponding volumetric density of at least 66 gL −1 , which is comparable to MOF-5, but achieved with considerably smaller surface area of about 2500 m 2 g −1 . This study shows that layered two-dimensional MOFs could be a step towards MOF systems with significantly higher isosteric heats of adsorption, which could provide better room temperature hydrogen storage capabilities. *

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Improved design of metal-organic frameworks for efficient hydrogen storage at ambient temperature: A multiscale theoretical investigation

Cited by 24 publications

References 20 publications

Porous MOF‐205 with multiple modifications for efficiently storing hydrogen and methane as well as separating carbon dioxide from hydrogen and methane

Porous MOF‐205 with multiple modifications for efficiently storing hydrogen and methane as well as separating carbon dioxide from hydrogen and methane

Multiscale Computational Study on the Adsorption and Separation of CO₂/CH₄ and CO₂/H₂ on Li⁺‐Doped Mixed‐Ligand Metal–Organic Framework Zn₂(NDC)₂(diPyNI)

Hydrogen storage in a layered flexible [Ni2(btc)(en)2]n coordination polymer

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Improved design of metal-organic frameworks for efficient hydrogen storage at ambient temperature: A multiscale theoretical investigation

Cited by 24 publications

References 20 publications

Porous MOF‐205 with multiple modifications for efficiently storing hydrogen and methane as well as separating carbon dioxide from hydrogen and methane

Porous MOF‐205 with multiple modifications for efficiently storing hydrogen and methane as well as separating carbon dioxide from hydrogen and methane

Multiscale Computational Study on the Adsorption and Separation of CO2/CH4 and CO2/H2 on Li+‐Doped Mixed‐Ligand Metal–Organic Framework Zn2(NDC)2(diPyNI)

Hydrogen storage in a layered flexible [Ni2(btc)(en)2]n coordination polymer

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Multiscale Computational Study on the Adsorption and Separation of CO₂/CH₄ and CO₂/H₂ on Li⁺‐Doped Mixed‐Ligand Metal–Organic Framework Zn₂(NDC)₂(diPyNI)