DFT study of hydrogen storage on the metallic decoration of boron substitution on zeolite templated carbon vacancy

Isidro-Ortega, Frank J.; Pacheco-Sánchez, J. H.; González-Ruíz, Abraham; Alejo, R.

doi:10.1016/j.ijhydene.2020.05.017

Cited by 37 publications

(7 citation statements)

References 47 publications

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“…Additionally, the binding energies for the Ca-decorated ZTC are in the favorable range (i.e., 0.245 to 0.205 eV per H 2 molecule) for hydrogen adsorption, making it a viable candidate for the purpose. The same team continued their computer investigation in the next study to ascertain the hydrogen storage capacity of the boron replaced on the ZTC carbon vacancies, after which Na, Li, and Ca atoms were decorated . According to the results, the boron substitution ZTC carbon vacancy decorated with three Na atoms has the largest gravimetric storage capacity (6.55 wt %) among the three distinct elements, with an average binding energy in the desired range (0.2298 to 0.2144 eV per H 2 molecule).…”

Section: Methods Of Hydrogen Storagementioning

confidence: 99%

“…Additionally, the DFT work conducted by the Isidro-Ortega group examined the hydrogen storage capabilities of zeolite templated carbon (ZTC) materials. − The calculations were performed with the help of the nanostructured ZTC model, which is composed of three-dimensional carbon rings with the chemical structure C 39 H 9 (nine hexagons and three pentagons). The hydrogen adsorption of Li-decorated ZTC was determined in the initial investigation .…”

Section: Methods Of Hydrogen Storagementioning

confidence: 99%

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Potential Benefits, Challenges and Perspectives of Various Methods and Materials Used for Hydrogen Storage

Panigrahi,

Chandu,

Motapothula

et al. 2024

Energy Fuels

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Fossil fuels, which are extremely harmful to the environment and not renewable, predominantly serve the majority of the world's energy needs. Currently, hydrogen is regarded as the fuel of the future due to its many advantages, such as its high calorific values, high gravimetric energy density, eco-friendliness, and nonpolluting nature, as well as being a zero-emission energy source. For sustainable global growth, it is essential to produce and store hydrogen on a large scale by utilizing renewable energy sources. However, hydrogen storage systems, particularly for vehicle on-board applications, face challenges in terms of developing energy-efficient and affordable techniques and materials due to hydrogen's buoyancy, lightness, and high diffusivity. This Review systematically discusses various hydrogen storage methods and materials, including physical storage like compressed gas, physical adsorption storage like carbon-based materials, metal−organic frameworks (MOFs), and other porous materials, as well as chemical storage like ammonia, methanol, formic acid, liquid organic hydrogen carriers (LOHCs), metal hydrides, and two-dimensional MXene-based materials. The advantages of various storage mechanisms are thoroughly discussed, as well as any potential implementation difficulties for realworld uses and future prospects.

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Section: Methods Of Hydrogen Storagementioning

confidence: 99%

Section: Methods Of Hydrogen Storagementioning

confidence: 99%

Potential Benefits, Challenges and Perspectives of Various Methods and Materials Used for Hydrogen Storage

Panigrahi,

Chandu,

Motapothula

et al. 2024

Energy Fuels

View full text Add to dashboard Cite

show abstract

“…To evaluate the hydrogen storage properties, the binding energy, average adsorption energy, gravimetric density, and desorption temperature are calculated. The quantitative value of binding energy ( E BE ) is obtained using eq , ,− E normalB normalE = E n H 2 + B N − G r − ( E normalB normalN − normalG normalr + n E H 2 ) …”

Section: Computational Detailsmentioning

confidence: 99%

“…The average adsorption energy ( E ads eV/H 2 ) of adsorbed H 2 molecules are computed by using eq , ,− E normala normald normals .25em ( normale normalV / normalH 2 ) = E n H 2 + B N − G r − ( E normalB normalN − normalG normalr + n E H 2 ) n where E BN–Gr , E H2 , and E n H 2 +BN–Gr are the respective total energies of h-BN/Gr hybrid-structure, an isolated H 2 molecule, H 2 molecules adsorbed in the hybrid structure in their lowest-energy configuration and n is the number of H 2 molecules adsorbed. It is an important criterion to distinguish the mode of adsorption (physical or chemical) of hydrogen molecules on storage materials.…”

Section: Computational Detailsmentioning

confidence: 99%

In-Plane Hybrid Structure of h-BN and Graphene for Hydrogen Storage Application: A First-Principles Density Functional Theory Study

Chettri,

Patra,

Singh

et al. 2024

Energy Fuels

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The in-plane hybrid structure of hexagonal boron nitride (BN) and graphene (Gr) with carbon−boron and carbon−nitrogen interfaces under different boron-nitride and graphene concentrations for hydrogen storage properties is summarized in detail. The stability of these structures is verified from the cohesive energy and molecular dynamics calculations. The electronic band gap of the pristine hybrid structures is reduced with an increase in the graphene concentration. The structural properties such as bond length and bond angle are preserved for both graphene and boron nitride in the hybrid system. The pristine C−B-terminated system has an average adsorption energy of −0.046 to −0.076 eV/H 2 in the field-free condition upon dual site hydrogen molecules insertion with a theoretical hydrogen storage capacity of 10.18−10.38 wt %. In the presence of an external electric field, the adsorption energy of the hydrogen molecules linearly increases due to the polarization of the adsorbed hydrogen molecules. From our study, we report a threshold external electric field strength of ≥1.6 V/Å to achieve the lower bound criteria of average adsorption energy set by the United States Department of Energy (US-DOE) for a C−B-terminated structure and higher threshold EF for the C−N-terminated structure. While in the presence of the electric field, the average adsorption energy goes beyond −0.20 eV/H 2 with the hydrogen storage capacity of 10.18−10.38 wt % upon dual site hydrogen molecules adsorption on in-plane nBN-mGr (n = 5, 4, 3, 2, 1 and m = 1, 2, 3, 4, 5).

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“…25 Meanwhile, this theoretical storage capacity is comparable to, or even higher than, that of recently reported metal-decorated porous materials, such as Lidecorated Zn-IRMOF-10 with Li-coated C 60 (6.3 wt %), 40 Scdecorated MOF-5 (5.81 wt %), 35 Li/Sc-decorated MBF (8.25/ 7.80 wt %), 38 Li-decorated Mg-MOF-5 (5.41 wt %), 41 Li/Aldecorated MOF-5 (4.3/3.9 wt %), 68 and Na-decorated BZTCV (6.55 wt %). 69 Consequently, the performance and superiority of the lithium/scandium-decorated c-IRMOF-10 based on Be have proven it to be a considerably good adsorbent material for hydrogen-storage applications.…”

Section: Stability Energy Of Lithium/scandium On C-irmof-10 Based On ...mentioning

confidence: 99%

Scandium/Lithium-Functionalized c-IRMOF-10 as a Highly Efficient and Fast-Kinetic Hydrogen-Storage Medium: An Ab Initio DFT and AIMD Study

EL Kassaoui,

Loulidi,

Benyoussef

et al. 2023

ACS Appl. Energy Mater.

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Isoreticular metal–organic framework-10 (IRMOF-10) beryllium-based nanoporous materials are receiving great interest as H2-storage media due to the low atomic mass of beryllium and the stability of decorating light metals (Li, Sc) on the organic linker by the hybridization of orbitals. In this computational theory, we first demonstrated the energetic stability of connector-IRMOF-10 (c-IRMOF-10) through density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations. Our results revealed that the Li and Sc atoms prefer to adsorb at the organic linker with binding energies of −306.82 and −411.02 kJ/mol, respectively. In the hydrogenation process, 8Li@c-IRMOF-10 and 8Sc@c-IRMOF-10 adsorbed 24 H2 and 28 H2 molecules, respectively, having average adsorption energies within the desired range for effective storage/release cycles. The maximum gravimetric density is found to be 8.27 and 6.78 wt % for Li- and Sc-decorated c-IRMOF-10, respectively. It is observed during the van‘t Hoff desorption and AIMD calculation study that Li/Sc@c-IRMOF-10 reversibly stores hydrogen under ambient conditions. H2 migration on the surface of Li/Sc@c-IRMOF-10 is confirmed to be fast along the ring center, owing to a low activation energy of ∼1.59/2.18 kJ/mol. We believe that our findings on functionalization/substitution methods are important for achieving the optimal H2-storage properties of c-IRMOF-10.

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DFT study of hydrogen storage on the metallic decoration of boron substitution on zeolite templated carbon vacancy

Cited by 37 publications

References 47 publications

Potential Benefits, Challenges and Perspectives of Various Methods and Materials Used for Hydrogen Storage

Potential Benefits, Challenges and Perspectives of Various Methods and Materials Used for Hydrogen Storage

In-Plane Hybrid Structure of h-BN and Graphene for Hydrogen Storage Application: A First-Principles Density Functional Theory Study

Scandium/Lithium-Functionalized c-IRMOF-10 as a Highly Efficient and Fast-Kinetic Hydrogen-Storage Medium: An Ab Initio DFT and AIMD Study

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