Confinement effects in the hydrogen adsorption on paddle wheel containing metal–organic frameworks

Gómez, Diego; Combariza, Aldo F.; Sastre, Germán

doi:10.1039/c2cp23146h

Cited by 30 publications

(30 citation statements)

References 52 publications

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“…As we know, molecular structures and reactions occurring inside of the channel are influenced by confinement, whereas there has no such effect on the outer surface of channel123456789101112131415161718192021222324252627282930313233343536373839. It seems that it is quite difficult to describe the reaction in and outside of the channel by the same model.…”

Section: Discussionmentioning

confidence: 99%

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The Effect of Nano Confinement on the C–H Activation and its Corresponding Structure-Activity Relationship

Shao

Yuan

et al. 2014

Sci Rep

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The C–H activation of methane, ethane, and t-butane on inner and outer surfaces of nitrogen-doped carbon nanotube (NCNTs) are investigated using density functional theory. It includes NCNTs with different diameters, different N and O concentrations, and different types (armchair and zigzag). A universal structure-reactivity relationship is proposed to characterize the C–H activation occurring both on the inner and outer surfaces of the nano channel. The C–O bond distance, spin density and charge carried by active oxygen are found to be highly related to the C–H activation barriers. Based on these theoretical results, some useful strategies are suggested to guide the rational design of more effective catalysts by nano channel confinement.

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Section: Discussionmentioning

confidence: 99%

“…Why does confinement influence the reaction in channels? Theoretical researches have revealed that confinement can change the interactions between reactant and catalyst31323334353637. Confinement can also influence the electronic structure of catalyst in channel2324252627282930.…”

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confidence: 99%

The Effect of Nano Confinement on the C–H Activation and its Corresponding Structure-Activity Relationship

Shao

Yuan

et al. 2014

Sci Rep

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“…For example, Sastre and co-workers used a similar flavour of DFT-D to investigate the adsorption of hydrogen at the unsaturated copper centres of Cu 3 (btc) 2 , obtaining an interaction energy of −10.8 kJ mol −1 . 53 Kong et al employed the non-empirical vdW-DF functional to study the adsorption of H 2 in Zn 2 (bdc) 2 (ted), a system without accessible metal sites, and arrived at energies between −10 and −11 kJ mol −1 for the strongest interaction sites. 54 Experimentally, both these systems exhibit isosteric heats of hydrogen adsorption that are slightly higher than those observed for ZIF-8, ranging between 5 and 7 kJ mol −1 .…”

Section: ) Geometry Optimisation Of Pristine Frameworkmentioning

confidence: 99%

Interaction of hydrogen and carbon dioxide with sod-type zeolitic imidazolate frameworks: a periodic DFT-D study

Fischer

Bell

2014

CrystEngComm

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“…Taking H 2 uptake in MOFs as an example, the interactions between the porous MOF materials and H 2 molecules mainly come from van der Waals interactions, which can be improved by the small pore confined within MOFs. [132] However, most pores cannot be fully utilized under mild temperatures due to weak van der Waals interactions between H 2 and pore surfaces. Strong adsorption sites should be incorporated into the pores for their strongest interactions with hydrogen molecules to enhance the H 2 uptake by designing MOFs with specific micropores and open metal sites.…”

Section: Microenvironment Modulated Catalysismentioning

confidence: 99%

Recent Advances in Catalytic Confinement Effect within Micro/Meso‐Porous Crystalline Materials

Dai

Zhang

2021

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Among them, great efforts have been made to elucidate the correlations between the reaction performance and the specific physical properties of the catalyst. During this period, some secondary concepts were introduced and widely discussed such as strong metal-support interaction (SMSI), [8][9][10][11][12] hydrogen spillover, [13,14] and the confinement effect, [15][16][17][18] etc.The "confinement effect" is a vital factor affecting the reaction, focusing prominently on porous materials. It mainly includes the physical constraint effect, [19,20] the electronic effect, [21] and the molecular enrichment effect. [22][23][24] The confinement effect was introduced for the first time on zeolite catalysts by constructing a spherical confined model to estimate van der Waals adsorption energies. [25] Since then, some other zeolites, [18,26] carbon nanotubes (CNTs), [27][28][29][30] and metal-organic frameworks [31,32] (MOFs) have been stepwisely involved in this specific topic to explain the correlation between the properties of a specific local environment and the reaction activity. The most prominent feature in confinement effect is the separation of catalyst on substrate molecules based on the size of the molecules, which is also called the physical constraint effect. The catalytic performance depends on a great extent on the precise match between the size/shape of confined space and substrate, while the other effects exist in confined space due to the nature of catalysts. The structural, physical, and chemical properties of zeolites, CNTs, and MOFs are summarized in Table 1. Albeit they all have some characteristics such as well crystallinity, high surface area, and uniform pores/channels, they differ in many significant aspects as discussed below.The confinement effect in the solid acid-base catalytic system has been substantially described and summarized by Iglesia [33][34][35][36][37][38] and Lercher et al. [39,40] Zeolite, as the most representative crystalline solid acid catalyst with periodically designed pore structure, has been widely applied in both fundamental and applied catalytic research. It exhibits diverse frameworks and tunable pore structures, [41,42] and features exceptional chemical and thermal stability, as well as unique Lewis and Brønsted acid sites. [43] Iglesia et al. suggested that the confined location of Brønsted acid sites in zeolites played an essential role in the catalytic consequences. [23] Furthermore, through extensive works, using zeolite as a host, they concluded

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Confinement effects in the hydrogen adsorption on paddle wheel containing metal–organic frameworks

Cited by 30 publications

References 52 publications

The Effect of Nano Confinement on the C–H Activation and its Corresponding Structure-Activity Relationship

The Effect of Nano Confinement on the C–H Activation and its Corresponding Structure-Activity Relationship

Interaction of hydrogen and carbon dioxide with sod-type zeolitic imidazolate frameworks: a periodic DFT-D study

Recent Advances in Catalytic Confinement Effect within Micro/Meso‐Porous Crystalline Materials

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