Reconnoitring the nature of interaction and effect of electric field on Pd/Pt/Ni decorated 5-8-5/55–77 defected graphene sheet for hydrogen storage

Akilan, R.; Vinnarasi, S.; Subramani, Mohanapriya; Shankar, Ravi

doi:10.1016/j.ijhydene.2019.10.170

Cited by 23 publications

(3 citation statements)

References 100 publications

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Section: ■ Methodsmentioning

confidence: 99%

“…To eliminate the artificial dipole interaction, we planted functional groups on both surfaces of graphene along with adsorbed water molecules on both groups. The adsorption energy , ( E ad ) of the adsorbate (a water molecule, neutral, and protonated water clusters) is calculated as where E total is the total energy of the system, E F‑gr is the energy of the graphene flake, E w is the energy of an individual adsorbate, and n H 2 O is the number of water molecules in the system.…”

Section: Methodsmentioning

confidence: 99%

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Probing the Interaction of Water Molecules with Oxidized Graphene by First Principles

Tian

Fang

et al. 2021

J. Phys. Chem. C

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The interaction of water with nanostructured, functional carbon materials has led to fascinating phenomena, such as electricity induced by water evaporation from carbon black sheets from water evaporation. Here, we carry out a comprehensive ab initio study of the interaction of charge-neutral and protonated water molecules with graphene oxides with focus on typical epoxide, carbonyl, hydroxyl, and carboxyl groups in carbon black sheets. These oxygen groups can greatly enhance both the binding energy and the charge transfer between water and graphene. Among the groups, the carboxyl group on graphene is most attractive to a water molecule and drives a transfer of 0.024 e to graphene due to the formation of two hydrogen bonds between them, in contrast to an inverse transfer of 0.01 e from pristine graphene. Protonation of water molecules can be leveraged to further upgrade the water–graphene interaction, independent of the functional groups. A distinctly stable (H2O)3H+ cluster is identified and found to be located at a deeper minimum upon interaction with the carboxyl group on graphene. Surprisingly, each (H2O)3H+ cluster can draw 0.084 e from pristine graphene and up to 0.128 e from graphene with a carboxyl group, attributed to large differences in work functions between the protonated clusters and the functionalized graphene. These results reveal the synergistic effect of oxygen functional groups and protonation in tuning charge exchange between water and graphene and deepen the understanding of hydrovoltaic effects.

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Section: ■ Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Probing the Interaction of Water Molecules with Oxidized Graphene by First Principles

Tian

Fang

et al. 2021

J. Phys. Chem. C

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“…Noble metal nanoparticles have been widely used in many industrial fields from the magnetic storage, hightemperature materials to the biomedical and catalytic systems: hydrogen evolution reaction and oxygen reduction reaction because of the excellent physical properties and good catalytic activity. [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16] Compared to the pure Pt, numerous works have shown that the NiPt nanoparticles exhibit excellent cyclic voltammetry properties and good electrochemically active surface area, which can enhance the catalytic activity of pure platinum (Pt) and reduce the cost of Pt catalyst. [17][18][19][20][21] Therefore, the NiPt nanoparticle is a fascinating magnetic storage material owing to the excellent magnetic behavior.…”

Section: Introductionmentioning

confidence: 99%

First‐principles investigation of the structure, mechanical and hydrogen adsorption behavior of NiPt nanoparticle

Pan

Chen

2020

Int J Energy Res

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Noble metal nanoparticles are attractive catalytic materials because of the excellent physical and chemical properties. However, the structural stability and hydrogenation mechanism of NiPt nanoparticle are not entirely unclear due to the structural feature. We apply the first-principles calculations to study the structure, mechanical and electronic properties of NiPt nanoparticle. In particular, the hydrogenation mechanism of NiPt is studied. Here, four nanoparticles (line, ladder, saw tooth and triangular) and three crystal structures (cubic and tetragonal) are considered. The calculated results show that the crystal NiPt is more thermodynamically stable than the nanoparticles. We first find that the NiPt with tetragonal structure (P4/mmm) is a stable phase among these crystal structures. The calculated lattice parameters of the tetragonal NiPt are a = 2.731 Å and c = 3.664 Å. In addition, the tetragonal structure is mechanically stable. In particular, it is found that the hydrogen (H) occupies the octahedral interstice site in comparison to the tetrahedral interstice site. Essentially, the hydrogenation behavior of NiPt is attributed to the strong hybridization between H and NiPt.

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Adsorption of H2 molecules on B/N-doped defected graphene sheets—a DFT study

et al. 2020

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Reconnoitring the nature of interaction and effect of electric field on Pd/Pt/Ni decorated 5-8-5/55–77 defected graphene sheet for hydrogen storage

Cited by 23 publications

References 100 publications

Probing the Interaction of Water Molecules with Oxidized Graphene by First Principles

Probing the Interaction of Water Molecules with Oxidized Graphene by First Principles

First‐principles investigation of the structure, mechanical and hydrogen adsorption behavior of NiPt nanoparticle

Adsorption of H2 molecules on B/N-doped defected graphene sheets—a DFT study

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