Adsorption and desorption of hydrogen on/from single-vacancy and double-vacancy graphenes

Wu, Xijun; Fei, Zejie; Liu, Wenguan; Tan, Jie; Wang, Guanghua; Xia, Dongqin; Deng, Ke; Chen, Xue-Kun; Xiao, Detao; Wu, Shengwei; Liu, Wei

doi:10.1007/s41365-019-0584-4

Cited by 16 publications

(8 citation statements)

References 68 publications

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“…The results agree with the literature values, whose E ad ranges from −4.35 to −2.14 eV. 11 , 16 , 17 Since the adsorption energy at the SV defect is the lowest, it is the most energetically favored for the first adatom to be adsorbed at the SV defect. The adsorptions for others are weak that stem from the dangling bonds.…”

Section: Resultssupporting

confidence: 91%

“…DV defects include DV5-8-5, DV555-777, and DV5555-6-7777. 16 Obviously, there are strong and expensive dangling bonds in SV defects, zigzag (ZZ) and armchair (AC) edges, which are distinctly different from other structures. The formation energies of interior defects are given in Table 1 .…”

Section: Resultsmentioning

confidence: 99%

“…Single-vacancy (SV) and double-vacancy (DV) defects are constructed by extracting one and two carbon atoms from the (001) surface. DV defects include DV5-8-5, DV555-777, and DV5555-6-7777 . Obviously, there are strong and expensive dangling bonds in SV defects, zigzag (ZZ) and armchair (AC) edges, which are distinctly different from other structures.…”

Section: Resultsmentioning

confidence: 99%

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Adsorption and Desorption of Tritium on/from Nuclear Graphite

et al. 2021

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The interaction between graphene-based materials and hydrogen isotopes is of great importance with respect to the adsorption of hydrogen in graphene and the removal of tritium from irradiated nuclear graphite. In the present study, based on density functional theory, we investigate and discuss the adsorption and molecular desorption of hydrogen isotopes on the edges and stable interior defects. The adsorption energy of one hydrogen on graphene-based materials is between −2.0 and −5.0 eV, which is related to the structure and hydrogenation level. The hydrogenation level increases with the hydrogen partial pressure and decreases with the temperature. The best adsorption pathways of hydrogen isotopes in graphene-based materials are determined, together with three different desorption stages with different activation energies. The desorption peaks of thermal desorption spectrometry agree well with stage 2 and stage 3 of simulation. Our results can provide a theoretical basis for the study of the hydrogen isotope behaviors in graphene and the decontamination of nuclear graphite.

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Section: Resultssupporting

confidence: 91%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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Adsorption and Desorption of Tritium on/from Nuclear Graphite

et al. 2021

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“…Studies have demonstrated that vacancy defects can enhance the gas sensitivity and adsorption stability of graphene [39,40]. In this part, the adsorption performance of SO2 molecule on VG is examined.…”

Section: Adsorption Performance Of Vacancy Graphene Layermentioning

confidence: 99%

Sensing Properties of Vacancy and Pd-Doped Graphene Layer: A First-Principles Study

Zhang

et al. 2021

Preprint

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In this paper, the effect of SO2 adsorption on graphene (intrinsic, vacancy, and doped) is investigated for structural and electronic properties to exploit their potential applications as a gas sensor. The adsorption energy, charge transfer, magnetic moment, density of states, as well as band structure of the SO2 molecule on the vacancy and doped graphene systems are thoroughly discussed. The most stable adsorption site for SO2 on various graphene sheets is also identified and reported. It is found that SO2 molecule is weakly adsorbed on intrinsic graphene (IG) with low adsorption energy. In contrast, vacancy defect and Pd doping significantly enhance the strength of interaction between SO2 molecule and the modified substrates. The dramatic increase in adsorption energy and charge transfer of these systems are expected to induce significant changes in the electrical conductivity of the vacancy graphene (VG) and Pd-doped graphene (PdG) sheets. Furthermore, the results present the potential of Pd-doped vacancy graphene (Pd-VG) for molecular sensor application.

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“…Arm chair + 8H is con sid ered as the most sta ble edge at rea son able tem pera ture and hy dro gen (or tri tium) pres sure [4]. Hy dro gen can also firmly bind to point de fects, such as mono and di-va can cies, with less strong bind ing to a divacancy than to mono-va cancy [15,[18][19][20]. Graph ite po ros ity is rather com plex.…”

Section: Introductionmentioning

confidence: 99%

Hydrogen adsorption process in nanocrystalline nuclear graphite

et al. 2022

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Kinetics and mechanism of hydrogen adsorption in as-obtained and ground nuclear graphite Wendelstein 7-X are examined. In the first time interval the adsorption process is determined by dissociation of the hydrogen molecule, occurring at the outer surface and in open micropores of nuclear graphite particles. However, in the second time interval, the slowest step in the hydrogen adsorption is inter-granular and inter-crystallite diffusion in nanopores of graphite. The X-ray analysis shows, that grinding of as-obtained nuclear graphite results in finer particles with finer nanocrystals and larger density of opened pores and carbon reactive sites. The capacity and rate of adsorption increase with comminution of nuclear graphite particles and adsorbed hydrogen does not substantially alter the microstructure of nuclear graphite.

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Adsorption and desorption of hydrogen on/from single-vacancy and double-vacancy graphenes

Cited by 16 publications

References 68 publications

Adsorption and Desorption of Tritium on/from Nuclear Graphite

Adsorption and Desorption of Tritium on/from Nuclear Graphite

Sensing Properties of Vacancy and Pd-Doped Graphene Layer: A First-Principles Study

Hydrogen adsorption process in nanocrystalline nuclear graphite

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