A first-principles study on hydrogen in ZnS: Structure, stability and diffusion

Sun, Yu; Xie, Songhai; Meng, Xing

doi:10.1016/j.physleta.2014.12.002

Cited by 5 publications

(3 citation statements)

References 38 publications

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“…In the second structure, the Zn SA is positioned above an S atom (single layer Zn SAs/1T-MoS 2 , Model II). Compared to the normal length of Zn–S bonds (∼2.36 Å), both coordination structures yield elongated Zn–S bond lengths that are greater than 2.95 Å . Therefore, the formation of Zn SAs/1T-MoS 2 is predicted to be unfavorable for Models I and II with only a single layer of 1T-MoS 2 .…”

Section: Resultsmentioning

confidence: 95%

“…Compared to the normal length of Zn−S bonds (∼2.36 Å), both coordination structures yield elongated Zn−S bond lengths that are greater than 2.95 Å. 65 Therefore, the formation of Zn SAs/1T-MoS 2 is predicted to be unfavorable for Models I and II with only a single layer of 1T-MoS 2 . Instead, two or more layers of 1T-MoS 2 are required to stabilize intercalated Zn SAs and properly investigate the catalytic effects of spatially confining Zn SAs within the microenvironment of the 1T-MoS 2 active sites.…”

Section: Resultsmentioning

confidence: 99%

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Zinc Single Atom Confinement Effects on Catalysis in 1T-Phase Molybdenum Disulfide

Younan

Yan

et al. 2023

ACS Nano

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Active sites are atomic sites within catalysts that drive reactions and are essential for catalysis. Spatially confining guest metals within active site microenvironments has been predicted to improve catalytic activity by altering the electronic states of active sites. Using the hydrogen evolution reaction (HER) as a model reaction, we show that intercalating zinc single atoms between layers of 1T-MoS2 (Zn SAs/1T-MoS2) enhances HER performance by decreasing the overpotential, charge transfer resistance, and kinetic barrier. The confined Zn atoms tetrahedrally coordinate to basal sulfur (S) atoms and expand the interlayer spacing of 1T-MoS2 by ∼3.4%. Under confinement, the Zn SAs donate electrons to coordinated S atoms, which lowers the free energy barrier of H* adsorption–desorption and enhances HER kinetics. In this work, which is applicable to all types of catalytic reactions and layered materials, HER performance is enhanced by controlling the coordination geometry and electronic states of transition metals confined within active-site microenvironments.

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Section: Resultsmentioning

confidence: 95%

Section: Resultsmentioning

confidence: 99%

Zinc Single Atom Confinement Effects on Catalysis in 1T-Phase Molybdenum Disulfide

Younan

Yan

et al. 2023

ACS Nano

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“…Beyond varying the choice of shallow-donor intercalant to be employed in the diffusion doping procedure, the composition of binary semiconductors can also affect the doping chemistry. Changes in the composition of the binary semiconductor can modulate the electronic and geometric aspects of the system, affecting the internal barriers to diffusion and, therefore, the trapping kinetics . For example, sulfide-based semiconductors may be better candidates for proton diffusion doping than oxides, because the SH bond is usually less strong than OH, leading to lower interaction potential between the intercalant and host lattice.…”

Section: Introductionmentioning

confidence: 99%

Classical or Quantum? A Computational Study of Small Ion Diffusion in II–VI Semiconductor Quantum Dots

et al. 2016

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Ion diffusion in semiconductor nanocrystals, or quantum dots (QDs), has gained recognition in recent years as a crucial process for advancing both energy storage and, more generally, the postsynthetic p-type doping chemistry of these materials. In this report, we present first an energetic analysis of group I cations (H+, Li+, and Na+) diffusion in (MX)84 – QDs, with M = Zn, Cd and X = S, Se. The bound solutions to the corresponding one-dimensional nuclear Schrödinger equation were solved for these systems, relying on the discrete variable representation method. From this vantage, the quantum nature of the intercalating ion can be revealed. Evidence for the importance of including quantum effects in the treatment of these diffusion processes is presented, both with the density of energy eigenstates of the intercalating ion and from a comparison of the standard deviation in the population distribution of the intercalating ion to the lattice spacings of its host material. Results suggest that the use of classical mechanics for simulations of the ion diffusion processes in these and other related materials can be a questionable practice for the smallest group I cations. Trends devised herein can be useful to help guide the development of new experimental approaches to postsynthetic doping of semiconductor nanocrystals, and in designing electrode materials for next generation electrochemical energy storage devices.

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An experimental and theoretical study on the photoluminescence of O and Br co-doped ZnS quantum dots synthesized by a solid-state reaction method

Chen

et al. 2020

Journal of Alloys and Compounds

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A first-principles study on hydrogen in ZnS: Structure, stability and diffusion

Cited by 5 publications

References 38 publications

Zinc Single Atom Confinement Effects on Catalysis in 1T-Phase Molybdenum Disulfide

Zinc Single Atom Confinement Effects on Catalysis in 1T-Phase Molybdenum Disulfide

Classical or Quantum? A Computational Study of Small Ion Diffusion in II–VI Semiconductor Quantum Dots

An experimental and theoretical study on the photoluminescence of O and Br co-doped ZnS quantum dots synthesized by a solid-state reaction method

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