Ab initio characterization of layered MoS2 as anode for sodium-ion batteries

Mortazavi, Majid; Wang, Chao; Deng, Jianqiang; Shenoy, Vivek B.; Medhekar, Nikhil V.

doi:10.1016/j.jpowsour.2014.06.049

Cited by 420 publications

(275 citation statements)

References 57 publications

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“…As such, recent studies have concentrated on the optimization of the material to yield nanostructured configurations with high edge-to-bulk ratios [14][15][16] , as well as preferential tuning of the electronic structure by transition metal doping (PGMs, Co, Ni) and defect-engineering to yield more active sites and also improve the catalytic characteristics of the basal plane [17][18][19][20][21] . Further, maximization of the electron transfer kinetics has been attempted by improving the conductivity of the catalyst through utilization of metallic phases 22 (1T-MoS 2 , octahedral O h coordination 23 ) and conductive support materials, such as graphene and carbon nanotubes 17,24 .…”

Section: Introductionmentioning

confidence: 99%

Hydrogen adsorption on MoS₂-surfaces: a DFT study on preferential sites and the effect of sulfur and hydrogen coverage

Kronberg

Hakala

Holmberg

et al. 2017

Phys. Chem. Chem. Phys.

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We report a comprehensive computational study of the intricate structure-property relationships governing the hydrogen adsorption trends on MoS 2 edges with varying S-and H-coverages, as well as provide insights into the role of individual adsorption sites. Additionally, the effect of singleand dual S-vacancies in the basal plane on the adsorption energetics is assessed, likewise with an emphasis on the H-coverage dependency. The employed edge/site-selective approach reveals significant variations in the adsorption free energies, ranging between ∼ ±1.0 eV for the different edges-types and S-saturations, including differences of even as much as ∼ 1.2 eV between sites on the same edge. The incrementally increasing hydrogen coverage is seen to mainly weaken the adsorption, but intriguingly for certain configurations a stabilizing effect is also observed. The strengthened binding is seen to be coupled with significant surface restructuring, most notably the splitting of terminal S 2 -dimers. Our work links the energetics of hydrogen adsorption on 2H-MoS 2 to both static and dynamic geometrical features and quantifies the observed trends as a function of H-coverage, thus illustrating the complex structure/activity relationships of the MoS 2 catalyst. The results of this systematical study aims to serve as guidance for experimentalists by suggesting feasible edge/S-coverage combinations, the synthesis of which would potentially yield the most optimally performing HER-catalysts.

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Section: Introductionmentioning

confidence: 99%

Hydrogen adsorption on MoS₂-surfaces: a DFT study on preferential sites and the effect of sulfur and hydrogen coverage

Kronberg

Hakala

Holmberg

et al. 2017

Phys. Chem. Chem. Phys.

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“…As for individual Na ions (atoms), they prefer to occupy octahedral or distorted octahedral sites within the interlayer van der Waals spaces upon the intercalation, which has been confirmed by the First Principle calculations and STEM observation [43][44][45]. Similar to Li ions, which could be inserted into the interlayer space of the bulk material, and expand the interlayer distance and weaken the van der Waals interactions between the layers [46,47].…”

Section: Growth Of MXmentioning

confidence: 72%

NaCl-assisted one-step growth of MoS₂–WS₂in-plane heterostructures

Wang¹,

Xie²,

Wang³

et al. 2017

Nanotechnology

100

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Transition metal dichalcogenides (TMDs) have attracted considerable interest for exploration of next-generation electronics and optoelectronics in recent years. Fabrication of in-plane lateral heterostructures between TMDs has opened up excellent opportunities for engineering two-dimensional materials. The creation of high quality heterostructures with a facile method is highly desirable but it still remains challenging. In this work, we demonstrate a one-step growth method for the construction of high-quality MoS2–WS2 in-plane heterostructures. The synthesis was carried out using ambient pressure chemical vapor deposition (APCVD) with the assistance of sodium chloride (NaCl). It was found that the addition of NaCl played a key role in lowering the growth temperatures, in which the Na-containing precursors could be formed and condensed on the substrates to reduce the energy of the reaction. As a result, the growth regimes of MoS2 and WS2 are better matched, leading to the formation of in-plane heterostructures in a single step. The heterostructures were proved to be of high quality with a sharp and clear interface. This newly developed strategy with the assistance of NaCl is promising for synthesizing other TMDs and their heterostructures.

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“…Both experimental and theoretical studies have proved the application of monolayer MoS 2 as anode in SIBs, demonstrating a high theoretical capacity and fast diffusion kinetics. [29][30][31][32][33][34] [35] and Yang et al [36] predicted that the 1-D MoS 2 NRs were a promising host in rechargeable Li-ion batteries and Mg-ion batteries. In addition, MoS 2 NRs possess two advantages as anode in SIBs: Firstly, zigzag MoS 2 NRs display a metallic feature while the bulk and monolayer MoS 2 are semiconducting with the band gap of 1.29 and 1.80 eV, respectively.…”

Section: Introductionmentioning

confidence: 99%

Edge Engineering of MoS₂ Nanoribbons as High Performance Electrode Material for Na‐ion Battery: A First‐Principle Study

Wang

Zhao

2017

Chin. J. Chem.

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Substantial effort has been made to search for electrode materials of Na-ion batteries with high energy/power density. The application of S-saturated zigzag MoS 2 nanoribbons (MoS 2 NRs) for Na-ion batteries has been explored through density function theory (DFT). The theoretical maximum specific capacity reaches 386.4 mAh•g 1 via double-side and special edge adsorption mode. The electronic structure reveals that there exists charge transfer between Na and MoS 2 NRs. The diffusion barrier on MoS 2 NRs (0.17 eV) is much lower than that of bulk MoS 2 (1.15 eV), indicating an excellent diffusion kinetics. In addition, the S-edge in MoS 2 NRs plays a key role. Firstly, the Mo edge was half saturated by S, which helps to stabilize the MoS 2 NRs as well as offer more intercalation sites for Na. On the other hand, Na migrates much faster on the S edge route in MoS 2 NRs. Our computational results show that S-saturated MoS 2 NRs exhibit a great potential as electrode materials for Na-ion batteries with high performance.

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Ab initio characterization of layered MoS2 as anode for sodium-ion batteries

Cited by 420 publications

References 57 publications

Hydrogen adsorption on MoS₂-surfaces: a DFT study on preferential sites and the effect of sulfur and hydrogen coverage

Hydrogen adsorption on MoS₂-surfaces: a DFT study on preferential sites and the effect of sulfur and hydrogen coverage

NaCl-assisted one-step growth of MoS₂–WS₂in-plane heterostructures

Edge Engineering of MoS₂ Nanoribbons as High Performance Electrode Material for Na‐ion Battery: A First‐Principle Study

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Ab initio characterization of layered MoS2 as anode for sodium-ion batteries

Cited by 420 publications

References 57 publications

Hydrogen adsorption on MoS2-surfaces: a DFT study on preferential sites and the effect of sulfur and hydrogen coverage

Hydrogen adsorption on MoS2-surfaces: a DFT study on preferential sites and the effect of sulfur and hydrogen coverage

NaCl-assisted one-step growth of MoS2–WS2in-plane heterostructures

Edge Engineering of MoS2 Nanoribbons as High Performance Electrode Material for Na‐ion Battery: A First‐Principle Study

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Hydrogen adsorption on MoS₂-surfaces: a DFT study on preferential sites and the effect of sulfur and hydrogen coverage

Hydrogen adsorption on MoS₂-surfaces: a DFT study on preferential sites and the effect of sulfur and hydrogen coverage

NaCl-assisted one-step growth of MoS₂–WS₂in-plane heterostructures

Edge Engineering of MoS₂ Nanoribbons as High Performance Electrode Material for Na‐ion Battery: A First‐Principle Study