Structural destabilization induced by lithium intercalation in MoS<sub>2</sub> and related compounds

Py, M.; Haering, R. R.

doi:10.1139/p83-013

Cited by 618 publications

(535 citation statements)

References 1 publication

Supporting

Mentioning

506

Contrasting

Unclassified

Order By: Relevance

“…We also test the effect of vdW correction and find that the prediction of c is worsened remarkably relative to the result of pure GGA. It is noted that the FPLAPW calculations [33] agree with the experiment of Py et al [28] only in the prediction of a and b, but not c. Therefore, it is not necessary to include vdW correction for LiMoS 2 . In our PBE optimization, the original hexagonal lattice distorts slightly into a triclinic one, resulting in a total energy reduction of ~50 meV/f.u.…”

Section: Structures and Computational Detailsmentioning

confidence: 58%

“…It is commonly believed that the 2H-to-1T phase transition occurs at the 1.1 V voltage plateau of discharging curve [23,24,28]. During the transition, the ion ratio between Li and Mo changes continuously in the range of (0, 1).…”

Section: Phase Stability Upon LI Intercalation: 2h-to-1t Transitionmentioning

confidence: 99%

“…It is commonly believed that upon Li ion intercalation MoS 2 may undergo a 2H-to-1T phase transition, in which the local MoS 6 unit transforms from the original trigonal prism into an octahedron [28][29][30][31]. This belief is challenged by a recent in situ XRD result which indicates amorphization of MoS 2 host, rather than the formation of 1T phase [32].…”

mentioning

confidence: 99%

See 2 more Smart Citations

Critical electronic structures controlling phase transitions induced by lithium ion intercalation in molybdenum disulphide

Chen

2013

Chin. Sci. Bull.

View full text Add to dashboard Cite

We report on first-principles studies of lithium-intercalation-induced structural phase transitions in molybdenum disulphide (MoS 2 ), a promising material for energy storage in lithium ion batteries. It is demonstrated that the inversion-symmetry-related Mo-S p-d covalence interaction and the anisotropy of d-band hybridization are the critical factors influencing the structural phase transitions upon Li ion intercalation. Li ion intercalation in 2H-MoS 2 leads to two competing effects, i.e. the 2H-to-1T transition due to the weakening of Mo-S p-d interaction and the D 6h crystal field, and the charge-density-wave transition due to the Peierls instability in Li-intercalated 2H phase. The stabilization of charge density wave in Li-intercalated MoS 2 originates from the enhanced electron correlation due to nearest-neighbor Mo-Mo d-d covalence interaction, conforming to the extended Hubbard model. The magnitude of charge density wave is affected by Mo-S p-d covalence interaction and the anisotropy of d-band hybridization. In 1T phase of Li-intercalated MoS 2 , the strong anisotropy of d-band hybridization contributes to the strong Fermi surface nesting while the d-band nonbonding with S-p facilities effective electron injection. MoS 2 , phase transition, charge density wave, p-d interaction, first-principles Citation:Chen X B, Chen Z L, Li J. Critical electronic structures controlling phase transitions induced by lithium ion intercalation in molybdenum disulphide.

show abstract

Section: Structures and Computational Detailsmentioning

confidence: 58%

Section: Phase Stability Upon LI Intercalation: 2h-to-1t Transitionmentioning

confidence: 99%

See 1 more Smart Citation

Critical electronic structures controlling phase transitions induced by lithium ion intercalation in molybdenum disulphide

Chen

2013

Chin. Sci. Bull.

View full text Add to dashboard Cite

show abstract

“…Como descrito anteriormente 10 , o processo de intercalação induz a uma transição de fase estrutural do tipo 2H → 1T. Esta transição de fase faz com que a geometria do molibdênio seja alterada de trigonal prismática para octaédrica distorcida 11 .…”

Section: Resultsunclassified

Síntese e caracterização dos nanocompósitos K0,1(PEO)xMoS2 (X= 0,5; 1,2)

Adad¹,

Grothe²

1998

Quím. Nova

View full text Add to dashboard Cite

Recebido em 29/4/97; aceito em 29/6/98 SYNTHESIS AND CHARACTERISATION OF THE NANOCOMPOSITES K 0,1 (PEO) X MoS 2 (x= 0,5; 1,2). The reaction of an aqueous solution of poly(ethylene oxide) (PEO -mw 100.000) with a neutral aqueous suspension of single layers of MoS 2 was studied. The single layers aqueous suspension was prepared by first intercalating lithium (using n-Butyllithium in n-hexane) and reaction of these ternary compound with water under ultrasound stirring. The suspension was washed several times with water until neutral pH. The suspension was mixed with the PEO aqueous solution in the presence of KCl. Two single phase compounds were obtained with the expansion of 4,8 and 9,0Å, attributed to the solvation of the intercalated potassium cations with mono and double layers, respectively. Keywords: molybdenum disulphide; layered compounds; nanocomposites. ARTIGO INTRODUÇÃOUm tema bastante estudado desde a década de 70 é a quími-ca de intercalação em dicalcogenetos de metais de transição dos grupos IV a VIB, com estruturas lamelares 1 . A grande limitação desses sistemas é que a intercalação somente é possível quando o agente intercalante consiste de um cátion solvatado ou não, entre lamelas adjacentes. O interesse desses sistemas reascendeu drasticamente quando percebeu-se que essas matrizes poderiam ser esfoliadas (separação de lamelas individuais), produzindo uma suspensão de monolamelas em um solvente qualquer e que essas monolamelas poderiam ser posteriormente reagrupadas, após um processo de adsorsão de moléculas na sua superfície. A partir dessa descoberta, a técnica superou o limite da intercalação de cátions, passando ao encapsulamento de moléculas neutras 2 e até estruturas poliméricas [3][4][5][6][7] . Os materiais assim obtidos, consistem de uma mistura de dois compostos em nível molecular os quais passaram a ser chamados de nanocompósitos, em função das dimensões dos seus parâmetros de rede.Atualmente o trabalho tem se concentrado na obtenção de materiais que combinam as propriedades físicas, químicas e estruturais das matrizes inorgânicas com as propriedades do material orgânico encapsulado, procurando produzir materiais para aplicações industriais. Uma das dúvidas que persiste nesses nanocompósitos é a presença ou não do cátion molibdênio no estado de oxidação +3 nas monolamelas. A presença dessa espécie reduzida induziria a existência de cátions solvatados adsorvidos na superfície das mesmas, que poderiam ser trocados por outras espécies catiônicas. O procedimento passaria a ser encarado ainda como um processo de troca iônica ou solvatação dos cátions adsorvidos e não solvatação das lamelas puras propriamente ditas.O presente trabalho reporta a preparação de nanocompósi-tos através do encapsulamento de poli(óxido de etileno) (PEO) utilizando-se uma matriz lamelar do grupo VIB (2H-MoS 2 ). Baseando-se no fato de que o PEO é um bom condutor iônico e possui a característica de substituir a camada de hidratação dos cátions intercalados, aliado a boa condutividade eletrônica da matriz, esse sistem...

show abstract

“…Kapton also has a low background in the difiaction patterns. 4 A spread film of MoSJTCE such as R#l in the previous section is 300A to SOOA thick. It is far too thin for an X-ray transmission experiment.…”

Section: Sample Preparationmentioning

confidence: 94%

Study of restacked single molecular layer molybdenum disulfide with organic tetrachloroethylene included

Zhou

Yang

Frindt

1996

Journal of Physics and Chemistry of Solids

View full text Add to dashboard Cite

Structural destabilization induced by lithium intercalation in MoS₂ and related compounds

Cited by 618 publications

References 1 publication

Critical electronic structures controlling phase transitions induced by lithium ion intercalation in molybdenum disulphide

Critical electronic structures controlling phase transitions induced by lithium ion intercalation in molybdenum disulphide

Síntese e caracterização dos nanocompósitos K0,1(PEO)xMoS2 (X= 0,5; 1,2)

Study of restacked single molecular layer molybdenum disulfide with organic tetrachloroethylene included

Contact Info

Product

Resources

About

Structural destabilization induced by lithium intercalation in MoS2 and related compounds

Cited by 618 publications

References 1 publication

Critical electronic structures controlling phase transitions induced by lithium ion intercalation in molybdenum disulphide

Critical electronic structures controlling phase transitions induced by lithium ion intercalation in molybdenum disulphide

Síntese e caracterização dos nanocompósitos K0,1(PEO)xMoS2 (X= 0,5; 1,2)

Study of restacked single molecular layer molybdenum disulfide with organic tetrachloroethylene included

Contact Info

Product

Resources

About

Structural destabilization induced by lithium intercalation in MoS₂ and related compounds