First principles calculations of hydrogen storage on Cu and Pd-decorated graphene

Choudhary, Aditya; Malakkal, Linu; Siripurapu, Ravi Kiran; Szpunar, Barbara; Szpunar, Jerzy A.

doi:10.1016/j.ijhydene.2016.07.147

Cited by 85 publications

(38 citation statements)

References 25 publications

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“…Beyond the issue of high-performance catalysts, it is worth mentioning that Cu-Gr composites have also been applied to the electrochemical detection of ascorbic acid and dopamine [31], organophosphorus pesticide [32], heavy metals [33,34], glucose [35][36][37][38][39], chlorophenol pollutants in wastewater [40], hydroquinone and catechol [41], nitrite [42,43], nitrogen dioxide (NO 2 ) [44] and hydrogen peroxide (H 2 O 2 ) [45]. Numerous density functional theory (DFT) calculations shed light on the adsorption of different gases (H 2 S [46,47], CO [48], CO 2 [49] [51][52][53]) and organic molecules [54][55][56] onto Cu-decorated/doped/anchored graphene, thereby providing the solid theoretical background that is required to design efficient sensing devices.…”

Section: Introductionmentioning

confidence: 99%

Electrochemical Deposition of Copper on Epitaxial Graphene

2020

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Understanding the mechanism of metal electrodeposition on graphene as the simplest building block of all graphitic materials is important for electrocatalysis and the creation of metal contacts in electronics. The present work investigates copper electrodeposition onto epitaxial graphene on 4H-SiC by experimental and computational techniques. The two subsequent single-electron transfer steps were coherently quantified by electrochemistry and density functional theory (DFT). The kinetic measurements revealed the instantaneous nucleation mechanism of copper (Cu) electrodeposition, controlled by the convergent diffusion of reactant to the limited number of nucleation sites. Cu can freely migrate across the electrode surface. These findings provide fundamental insights into the nature of copper reduction and nucleation mechanisms and can be used as a starting point for performing more sophisticated investigations and developing real applications.

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Section: Introductionmentioning

confidence: 99%

Electrochemical Deposition of Copper on Epitaxial Graphene

2020

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“…The study of hydrogen interaction with metal atoms has been the core theme for diverse research disciplines, such as nding new materials for hydrogen storage, [1][2][3] hydrogen evolution catalysis, 4,5 corrosion control, [6][7][8] chemical synthesis, 9,10 hydrogen-induced cracking, 11 etc. Hydrogen is a ubiquitous element in the universe and the simplest gas but rarely occurs in its pristine gaseous form at ambient conditions.…”

Section: Introductionmentioning

confidence: 99%

“…Red regions denote charge accumulation and cyan regions denote charge depletion, this, however, has no relation to the color scheme used for different atoms (blue and neon green represent boron and nitrogen respectively). Isosurface level ¼ 0.0045 electrons per bohr3 .…”

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confidence: 99%

Insight into anomalous hydrogen adsorption on rare earth metal decorated on 2-dimensional hexagonal boron nitride: a density functional theory study

2020

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“…Graphene is considered as the prospective new carbonaceous hydrogen storage material with the highest potential due to its unique physical and chemical properties and simplicity of preparation. When modified by metals such as Pd, Pt, Ni, Ti, Sc, V, Cu, etc., graphene can further improve its hydrogen storage capacity [22,23,24].…”

Section: Introductionmentioning

confidence: 99%

Preparation and Hydrogen Storage Characteristics of Surfactant-Modified Graphene

Chen

Yuan

et al. 2018

Polymers

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As the depletion of traditional fossil fuels and environmental pollution become serious problems for human society, researchers are actively looking for renewable energy sources. Since hydrogen energy is considered a clean, efficient, and renewable alternative energy source, it is regarded as the most promising option. In this context, how to store hydrogen safely and efficiently has become the major challenge that hinders the actual application. To fill this gap, this paper proposes to utilize surfactant-modified graphene for hydrogen storage. Through a modified Hummers’ method and ultrasonic stripping, this study proposes to prepare graphene from graphite oxide with NaBH4. The surfactant sodium dodecyl benzene sulfonate (SDBS) was used as a dispersant during the reduction process to produce dispersion-stabilized graphene suspensions. Then, to investigate the characteristics of the graphene suspensions, X-ray diffraction (XRD), SEM, TEM, Fourier transform infrared (FT-IR), Raman, XPS, TG, and N2 adsorption–desorption tests were conducted. Finally, analytical models for hydrogen adsorption were investigated with Langmuir and Freundlich fittings. The results show that the application of SDBS can effectively reduce the agglomeration among graphene monolayers and increase the specific surface area of graphene, and that the adsorption behavior is consistent with the Freundlich adsorption model, and is a physical process.

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First principles calculations of hydrogen storage on Cu and Pd-decorated graphene

Cited by 85 publications

References 25 publications

Electrochemical Deposition of Copper on Epitaxial Graphene

Electrochemical Deposition of Copper on Epitaxial Graphene

Insight into anomalous hydrogen adsorption on rare earth metal decorated on 2-dimensional hexagonal boron nitride: a density functional theory study

Preparation and Hydrogen Storage Characteristics of Surfactant-Modified Graphene

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