Lithium and calcium decorated triphenylene-graphdiyne as potential high-capacity hydrogen storage medium: A first-principles prediction

Wang, Yunhui; Wu, Qiang; Mao, Jianing; Deng, Shuixin; Ma, Rui; Shi, Jinpeng; Ge, Jiaoyang; Huang, Xin; Bi, Lan; Yin, Jie; Ren, Shanling; Yan, Gang; Yang, Zhihong

doi:10.1016/j.apsusc.2019.07.200

Cited by 41 publications

(4 citation statements)

References 37 publications

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“…The effect of substitutional N and S doping on the hydrogen storage capacity of GDY has also been analyzed . A number of studies have reported computational investigations of hydrogen storage on materials closely related to GDY: specifically, graphyne, a layered material (although not yet synthesized) with a structure similar to that of GDY in Figure but with shorter carbon chains and materials related to graphyne. − The effect of decoration (with alkali and alkaline-earth atoms) and substitutional doping (with Al, N, and B) on hydrogen adsorption by those materials was studied in detail in those studies. Understanding the details of the interaction between hydrogen and supported active metal atoms and nanoparticles is also relevant to develop good electrocatalysts for the hydrogen evolution reaction. , …”

Section: Introductionmentioning

confidence: 99%

Supported Metal Nanohydrides for Hydrogen Storage

et al. 2023

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Adsorption of hydrogen on graphdiyne (GDY) and boron-graphdiyne (BGDY) doped with palladium clusters has been investigated by performing density functional calculations. Pd6 fits well on the large holes of those porous layers, preserving its octahedral structure in GDY and changing it to a capped trigonal bipyramid structure in BGDY. Pd6GDY adsorbs up to five H2 molecules with sizable adsorption energies, two dissociated and three nondissociated. The dissociation barrier of H2 on the Pd6GDY cluster is 0.58 eV. Pd6BGDY can adsorb up to six molecules, three dissociated and three nondissociated, and the dissociation barrier of H2 on Pd6BGDY is 0.23 eV. In both cases, the dissociation barriers are substantially smaller than the corresponding dissociation barriers on undoped GDY and BGDY. The Pd clusters saturated with hydrogen can be viewed as nanohydrides. Spilling of the adsorbed hydrogen atoms toward the GDY and BGDY substrates is hindered by large activation barriers. We then propose using BGDY and GDY layers as support platforms for metal nanohydrides. The amount of stored hydrogen using Pd as the dopant is below the target of 6% of hydrogen in weight, but replacing Pd by a lighter metal with similar or higher affinity for hydrogen would substantially enhance the storage.

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Section: Introductionmentioning

confidence: 99%

Supported Metal Nanohydrides for Hydrogen Storage

et al. 2023

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“…GDY is the first member of the graphene family which is prepared in experiment, and it is successfully synthesized on Cu surfaces by cross‐coupling reactions, which led to extensive research on its properties and applications [41]. GDY has the advantages of large specific surface area, high‐mechanical strength, light mass and a certain pore size [42], so it has been widely used in the fields of desalination [43] and gas separation [44–46], and especially in the field of gas storage, which has been widely studied because of its excellent adsorption properties [47–50]. The calculation results have shown that the adsorption energy of CH 4 on GDY can reach −0.120 eV, and the average CH 4 adsorption energy increased significantly when two Ti atoms modify the surface of GDY (2Ti‐GDY), at which time the adsorption energy and the adsorption amount are −0.223 eV and 55.24 wt%, respectively [51].…”

Section: Introductionmentioning

confidence: 99%

First‐principles study on the CH₄ adsorption performance of Mn‐modified N‐doped graphdiyne

Chen

Zhao

Chen

et al. 2023

Int J of Quantum Chemistry

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NGDY has high‐N atom doping rate, many active sites, large pore size, outstanding thermal stability, and excellent lithium‐ion storage properties. The mixed adsorption of the Mn‐modified NGDY (Mn‐NGDY) system has been studied with the first principles approach, which shows the effects and the mechanism of action about the modified Mn atom and H2 molecules on the adsorption of CH4. From the results, more electrons are transferred from the Mn atom to the neighboring six‐membered ring, making the Mn atom positively charged and forming a strong Coulomb interaction with the substrate. There is Coulomb interaction between the first two methane molecules and Mn atoms, and CH4 molecules have strong polarization phenomenon under this interaction, which causes the surrounding CH4 molecules of the first layer (The CH4 molecules around the first two CH4 molecules) inducing polarization along the XY plane (parallel substrate), and the surrounding CH4 molecules of the second layer inducing polarization along the Z‐axis direction, which improve the adsorption properties of other CH4 molecules. In the first layer, the interaction forces of the adsorbed CH4 molecules region mainly come from the interaction forces between CH4 and the substrate, and the interaction forces between CH4 molecules dominate in the adsorption of second layer. Polarization of H2 molecules along the Z‐axis direction causes the formation of a weak negative center above it, which promotes the adsorption of CH4 molecules above it. For the 2Mn‐NGDY system, a maximum of 72 CH4 molecules and 4 H2 molecules can be adsorbed simultaneously on both sides, when the average adsorption energy and adsorption amount reach −0.169 eV and 73.41 wt%.

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“…For example, the theoretical investigations have revealed that TP-GDY monolayer would be promising anchoring materials for lithium-sulfur batteries 55 and hydrogen storage. 56 In addition, the introduction of heteroatom doping or decoration has been found to modify the charge distribution of TP-GDY, thus further regulating its performance. Notably, Rabczuk and co-workers reported that the N-, P-, and Asdoped TP-GDY exhibited remarkable thermal stability and exceptional storage capacities for Li, Na, K, Mg, and Ca batteries.…”

Section: Introductionmentioning

confidence: 99%

“…This experimental breakthrough has sparked growing interest in TP-GDY for various applications. For example, the theoretical investigations have revealed that TP-GDY monolayer would be promising anchoring materials for lithium-sulfur batteries and hydrogen storage . In addition, the introduction of heteroatom doping or decoration has been found to modify the charge distribution of TP-GDY, thus further regulating its performance.…”

Section: Introductionmentioning

confidence: 99%

Nitrogen-Doped Triphenylene-Graphdiyne as Metal-Free Multifunctional (Photo)Electrocatalysts for Overall Water Splitting

Fan,

Wang,

Zhang

et al. 2023

ACS Appl. Nano Mater.

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Hydrogen (H 2 ) produced by electrochemical (EC) and photoelectrochemical (PEC) overall water splitting is regarded as promising clean energy technologies, while exploring low-cost and high-efficient catalysts remains a challenging task. Herein, we demonstrate the catalytic activities of nitrogen-doped triphenylenegraphdiyne (N@TP-GDY) monolayers using first principles calculations in combination with nonadiabatic molecular dynamics. Our results show that the introduction of sp/sp 2 -hybridized N atoms can greatly regulate the electronic structures of TP-GDY monolayer, presenting appealing bifunctional EC performance with low overpotentials of 0.06 and 0.49 V for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), respectively. Meanwhile, the redox ability of the photogenerated electrons and holes in the N@TP-GDY systems is strong enough to drive HER and OER processes at acid and alkaline conditions, respectively. Moreover, the lifetime of the photogenerated carriers is greatly improved up to

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Lithium and calcium decorated triphenylene-graphdiyne as potential high-capacity hydrogen storage medium: A first-principles prediction

Cited by 41 publications

References 37 publications

Supported Metal Nanohydrides for Hydrogen Storage

Supported Metal Nanohydrides for Hydrogen Storage

First‐principles study on the CH₄ adsorption performance of Mn‐modified N‐doped graphdiyne

Nitrogen-Doped Triphenylene-Graphdiyne as Metal-Free Multifunctional (Photo)Electrocatalysts for Overall Water Splitting

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Lithium and calcium decorated triphenylene-graphdiyne as potential high-capacity hydrogen storage medium: A first-principles prediction

Cited by 41 publications

References 37 publications

Supported Metal Nanohydrides for Hydrogen Storage

Supported Metal Nanohydrides for Hydrogen Storage

First‐principles study on the CH4 adsorption performance of Mn‐modified N‐doped graphdiyne

Nitrogen-Doped Triphenylene-Graphdiyne as Metal-Free Multifunctional (Photo)Electrocatalysts for Overall Water Splitting

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First‐principles study on the CH₄ adsorption performance of Mn‐modified N‐doped graphdiyne